Molecule
ID:30468
General Information
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-8-4-5-12-10(6-8)11(7-14)9(2)13(12)3/h4-7H,1-3H3
InChIKey
LKIGDPPNHGJUQB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c2cc(C)ccc2n(c1C)C
Isomeric Smiles
c1(c(n(c2c1cc(cc2)C)C)C)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.721169
LogD (pH = 7.4)
2.721169
Log P
2.721169
Molar Refractivity
58.8161
Polarizability
22.764797
Polar Surface Area
22.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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