Molecule

ID:13586

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₂
Molecular Mass
200.19342
Exact Mass
200.05857751
Charge
0
InChI
InChI=1S/C11H8N2O2/c12-5-8-6-13(7-11(14)15)10-4-2-1-3-9(8)10/h1-4,6H,7H2,(H,14,15)
InChIKey
ABOATQKEOFCUPN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2c1cccc2)CC(=O)O
Isomeric Smiles
C(=O)(Cn1cc(c2ccccc12)C#N)O
Calculated Properties
JChem
Acid pKa
3.6685212
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19945124
LogD (pH = 7.4)
-1.6881192
Log P
1.6297634
Molar Refractivity
53.8474
Polarizability
21.556004
Polar Surface Area
66.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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