Molecule

ID:77390

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2
InChIKey
LYPSVQXMCZIRGP-UHFFFAOYSA-N
Canonic Smiles
OCCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCCO
Calculated Properties
JChem
Acid pKa
15.943572
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.0378878
LogD (pH = 7.4)
2.0378878
Log P
2.0378878
Molar Refractivity
53.3164
Polarizability
21.651196
Polar Surface Area
36.02
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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