Molecule

ID:102006

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-9(13-14)11-7-6-10-4-2-3-5-12(10)8-11/h6-8,14H,2-5H2,1H3/b13-9+
InChIKey
YHTRKKWEUHAGME-UKTHLTGXSA-N
Canonic Smiles
O/N=C(/c1ccc2c(c1)CCCC2)\C
Isomeric Smiles
c1(cc2c(cc1)CCCC2)/C(=N/O)/C
Calculated Properties
JChem
Acid pKa
9.41364
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9909718
LogD (pH = 7.4)
2.9883628
Log P
2.9926274
Molar Refractivity
57.7647
Polarizability
21.902918
Polar Surface Area
32.59
Rotatable Bonds
1
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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