Molecule

ID:34007

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c1-2-12-6-5-10-4-3-9(8-13)7-11(10)12/h3-8H,2H2,1H3
InChIKey
QHIHTPLDGRVFKT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)n(CC)cc2
Isomeric Smiles
n1(c2c(cc1)ccc(c2)C=O)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3649943
LogD (pH = 7.4)
2.3649943
Log P
2.3649943
Molar Refractivity
53.3738
Polarizability
21.079212
Polar Surface Area
22.0
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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