Molecule

ID:2791

General Information
Structure
MolImage
Molecular Formula
C₅H₇NO₃
Molecular Mass
129.11398
Exact Mass
129.04259309
Charge
0
InChI
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
InChIKey
ODHCTXKNWHHXJC-GSVOUGTGSA-N
Canonic Smiles
O=C1CC[C@@H](N1)C(=O)O
Isomeric Smiles
OC(=O)[C@H]1CCC(=O)N1
Calculated Properties
JChem
LogD (pH = 7.4)
-4.23
LogD (pH = 5.5)
-2.77
Log P
-0.89
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.61
Polar Surface Area
66.40
Polarizability
11.58
Molar Refractivity
28.09
LOG S
0.13
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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