Mrv0541 02231220332D
11 10 0 0 0 0 999 V2000
10.5911 -20.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4160 -20.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8907 -18.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1786 -20.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8284 -19.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0658 -18.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3031 -18.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3537 -20.9065 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.6533 -19.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1280 -18.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8907 -17.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 2 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
M CHG 1 8 1
M END
> <DATABASE_ID>
FDB023827
> <DATABASE_NAME>
foodb
> <SMILES>
[NH3+]CCCCNCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1
> <INCHI_KEY>
BTSHXVLJDRJCMM-UHFFFAOYSA-O
> <FORMULA>
C7H17N2O2
> <MOLECULAR_WEIGHT>
161.2221
> <EXACT_MASS>
161.129002798
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
18.474893165728353
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4-azaniumylbutyl)amino]propanoic acid
> <ALOGPS_LOGP>
-2.40
> <JCHEM_LOGP>
-3.437169972228818
> <ALOGPS_LOGS>
-1.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0456176610881665
> <JCHEM_PKA_STRONGEST_BASIC>
10.68879594603231
> <JCHEM_POLAR_SURFACE_AREA>
76.97
> <JCHEM_REFRACTIVITY>
54.23
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-ammoniobutyl)amino]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023827
> <GENERIC_NAME>
Putreanine
$$$$