Molecule

ID:59469

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-13/h3-5,8,10H,1-2,6-7,9H2
InChIKey
XHHOLQHPKIDQEM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)CN1CCCC1
Isomeric Smiles
N1(Cc2cc(C=O)ccc2)CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6056294
LogD (pH = 7.4)
1.1685053
Log P
2.0329423
Molar Refractivity
58.7257
Polarizability
22.23645
Polar Surface Area
20.31
Rotatable Bonds
3
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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