Mrv1652309272007462D
4 3 0 0 0 0 999 V2000
-1.5400 0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 0.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
2 1 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0000149
> <DATABASE_NAME>
hmdb
> <SMILES>
NCCO
> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
> <INCHI_KEY>
HZAXFHJVJLSVMW-UHFFFAOYSA-N
> <FORMULA>
C2H7NO
> <MOLECULAR_WEIGHT>
61.0831
> <EXACT_MASS>
61.052763851
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
6.63098407374692
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-aminoethan-1-ol
> <ALOGPS_LOGP>
-1.53
> <JCHEM_LOGP>
-1.3155608773333334
> <ALOGPS_LOGS>
1.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122
> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252
> <JCHEM_POLAR_SURFACE_AREA>
46.25
> <JCHEM_REFRACTIVITY>
16.2111
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.49e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine
> <JCHEM_VEBER_RULE>
0
$$$$