Molecule

ID:63159

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-7-3-5-1-2-8-4-6(5)9-7/h1-2,4H,3H2,(H,9,10)
InChIKey
HUCXRCCJHDFVCI-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c(N1)cncc2
Isomeric Smiles
n1ccc2c(c1)NC(=O)C2
Calculated Properties
JChem
Acid pKa
12.231347
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16998291
LogD (pH = 7.4)
-0.14594586
Log P
-0.14562224
Molar Refractivity
37.428
Polarizability
13.5881195
Polar Surface Area
41.99
Rotatable Bonds
0
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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