Molecule

ID:66002

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO
Molecular Mass
185.22184
Exact Mass
185.08406398
Charge
0
InChI
InChI=1S/C12H11NO/c14-9-10-6-7-12(13-8-10)11-4-2-1-3-5-11/h1-8,14H,9H2
InChIKey
RXXIVABOKBNIEI-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)ccc(c1)CO
Calculated Properties
JChem
Acid pKa
14.706345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0078228
LogD (pH = 7.4)
2.0211267
Log P
2.0212994
Molar Refractivity
55.4812
Polarizability
22.910315
Polar Surface Area
33.12
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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