Molecule

ID:102493

General Information
Structure
Molecular Formula
C₇H₁₂N₂O₃
Molecular Mass
172.18178
Exact Mass
172.08479225
Charge
0
InChI
InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)
InChIKey
KZNQNBZMBZJQJO-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)N1CCCC1C(=O)O
Isomeric Smiles
NCC(=O)N1CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6122622
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.677112
LogD (pH = 7.4)
-3.741057
Log P
-3.6760077
Molar Refractivity
40.9899
Polarizability
16.247286
Polar Surface Area
83.63
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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