Molecule

ID:18579

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO
Molecular Mass
149.18974
Exact Mass
149.08406398
Charge
0
InChI
InChI=1S/C9H11NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h5-6,10H,1-4H2
InChIKey
OORNVNMZVOJKQR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c([nH]1)CCCC2
Isomeric Smiles
[nH]1c2c(cc1C=O)CCCC2
Calculated Properties
JChem
Acid pKa
15.031187
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9019812
LogD (pH = 7.4)
1.9019812
Log P
1.9019812
Molar Refractivity
44.792
Polarizability
16.4117
Polar Surface Area
32.86
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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