Molecule

ID:8443

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-8-7-11(13-3)9(2)6-10(8)4-5-12/h6-7H,4H2,1-3H3
InChIKey
XPKNQRIEXCGMHA-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(C)c(cc1C)OC
Isomeric Smiles
c1(c(cc(c(c1)C)CC#N)C)OC
Calculated Properties
JChem
Acid pKa
14.520273
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5381145
LogD (pH = 7.4)
2.5381145
Log P
2.5381145
Molar Refractivity
52.8905
Polarizability
19.89679
Polar Surface Area
33.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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