Mrv0541 02241222372D
18 19 0 0 1 0 999 V2000
0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
1 2 1 6 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
4 3 1 0 0 0 0
1 4 1 0 0 0 0
5 3 2 0 0 0 0
12 5 1 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 9 2 0 0 0 0
12 9 1 0 0 0 0
11 10 1 0 0 0 0
14 13 1 0 0 0 0
16 13 2 0 0 0 0
18 15 1 0 0 0 0
17 15 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB00823
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
> <INCHI_KEY>
DZTHIGRZJZPRDV-GFCCVEGCSA-N
> <FORMULA>
C13H14N2O3
> <MOLECULAR_WEIGHT>
246.2619
> <EXACT_MASS>
246.100442324
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
24.8489235767553
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
> <ALOGPS_LOGP>
1.45
> <JCHEM_LOGP>
0.9952236489999997
> <ALOGPS_LOGS>
-2.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.369297636096736
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.118377727694558
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4777090919661933
> <JCHEM_POLAR_SURFACE_AREA>
82.19
> <JCHEM_REFRACTIVITY>
65.6466
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.93e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-D-tryptophan
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00823
> <GENERIC_NAME>
N-acetyl-D-tryptophan
> <SYNONYMS>
N-Acetyl-D-tryptophan
$$$$