Molecule
ID:43432
General Information
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c7-4-6(5(8)9)2-1-3-6/h1-3H2,(H,8,9)
InChIKey
UMPNPEAXNWBDME-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCC1)C(=O)O
Isomeric Smiles
C1CC(C1)(C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
2.5725737
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0243506
LogD (pH = 7.4)
-2.701463
Log P
0.80667496
Molar Refractivity
29.8414
Polarizability
11.495029
Polar Surface Area
61.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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