Molecule

ID:102002

General Information
Structure
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-5(7-8)6-3-2-4-9-6/h2-4,8H,1H3/b7-5+
InChIKey
RCUXWEHXMOUJCX-FNORWQNLSA-N
Canonic Smiles
O/N=C(/c1ccco1)\C
Isomeric Smiles
c1(/C(=N/O)/C)occc1
Calculated Properties
JChem
Acid pKa
7.8022356
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5984668
LogD (pH = 7.4)
0.45643577
Log P
0.6006198
Molar Refractivity
32.6734
Polarizability
12.317206
Polar Surface Area
45.73
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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