Mrv1652305062021432D
7 6 0 0 0 0 999 V2000
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01327
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(N)(CO)CO
> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
> <INCHI_KEY>
UXFQFBNBSPQBJW-UHFFFAOYSA-N
> <FORMULA>
C4H11NO2
> <MOLECULAR_WEIGHT>
105.1356
> <EXACT_MASS>
105.078978601
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
11.14135019200501
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-2-methylpropane-1,3-diol
> <ALOGPS_LOGP>
-1.41
> <JCHEM_LOGP>
-1.6653191509999998
> <ALOGPS_LOGS>
0.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
15.119059066226804
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420516307904318
> <JCHEM_PKA_STRONGEST_BASIC>
9.478188116499958
> <JCHEM_POLAR_SURFACE_AREA>
66.48
> <JCHEM_REFRACTIVITY>
26.811799999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.72e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
AMPD
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01327
> <GENERIC_NAME>
2-Amino-2-methyl-1,3-propanediol
> <SYNONYMS>
1,1-Di(hydroxymethyl)ethylamine; 1,3-Dihydroxy-2-methyl-2-propylamine; 1,3-Propanediol, 2-amino-2-methyl-; 2-Amino-2-ethyl-1,3-propanediol; 2-Amino-2-methyl-1,3-propandiol; 2-amino-2-methyl-1,3-propanediol; 2-Amino-2-methylpropan-1,3-diol; 2-Amino-2-methylpropane-1,3-diol; 2-Amino-2-methylpropanediol; Aminoglycol; Aminomethyl propanediol; AMPD; Gentimon; Isobutandiol-2-amine; pentaerythritol dichlorohydrin
$$$$