Molecule

ID:2676

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
InChIKey
HDFGOPSGAURCEO-UHFFFAOYSA-N
Canonic Smiles
CCN1C(=O)C=CC1=O
Isomeric Smiles
CCN1C(=O)C=CC1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.06
LogD (pH = 5.5)
-0.06
Log P
-0.06
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-4.32
Polar Surface Area
37.38
Polarizability
12.04
Molar Refractivity
33.00
LOG S
-1.34
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
No Data Available
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Molecule Details
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References
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Bioactivity
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