Structure #1
Mrv0541 02241207202D
8 7 0 0 0 0 999 V2000
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 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 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341365
> <DATABASE_NAME>
hmdb
> <SMILES>
COCC(N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
> <INCHI_KEY>
KNTFCRCCPLEUQZ-UHFFFAOYSA-N
> <FORMULA>
C4H9NO3
> <MOLECULAR_WEIGHT>
119.1192
> <EXACT_MASS>
119.058243159
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
11.528290285402363
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-methoxypropanoic acid
> <ALOGPS_LOGP>
-3.08
> <JCHEM_LOGP>
-3.2440268048037613
> <ALOGPS_LOGS>
0.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.205292421586125
> <JCHEM_PKA_STRONGEST_BASIC>
8.823345028612783
> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001
> <JCHEM_REFRACTIVITY>
26.7922
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.85e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
DL-serine, O-methyl-
> <JCHEM_VEBER_RULE>
0
$$$$