Molecule

ID:91198

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O
Molecular Mass
186.2099
Exact Mass
186.07931295
Charge
0
InChI
InChI=1S/C11H10N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2
InChIKey
PUCNXFUXTNDXKP-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)c1cncnc1
Isomeric Smiles
n1cncc(c1)c1cc(ccc1)CO
Calculated Properties
JChem
Acid pKa
14.9346695
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.92958695
LogD (pH = 7.4)
0.9296107
Log P
0.929611
Molar Refractivity
54.6744
Polarizability
21.975468
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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