Molecule

ID:101378

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O
Molecular Mass
186.2099
Exact Mass
186.07931295
Charge
0
InChI
InChI=1S/C11H10N2O/c14-8-9-3-1-4-10(7-9)11-12-5-2-6-13-11/h1-7,14H,8H2
InChIKey
WMNXGJMCXOLBBV-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)c1ncccn1
Isomeric Smiles
c1(c2cc(CO)ccc2)ncccn1
Calculated Properties
JChem
Acid pKa
14.848159
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6371543
LogD (pH = 7.4)
1.6372298
Log P
1.6372308
Molar Refractivity
64.9493
Polarizability
21.278423
Polar Surface Area
46.01
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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