Molecule

ID:31476

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO
Molecular Mass
203.28018
Exact Mass
203.13101417
Charge
0
InChI
InChI=1S/C13H17NO/c1-10-11(2)13(6-5-12(10)9-15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKey
RVRPZWHGMAXUAB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1C)C)N1CCCC1
Isomeric Smiles
c1(c(c(c(cc1)C=O)C)C)N1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2127244
LogD (pH = 7.4)
3.226257
Log P
3.2264323
Molar Refractivity
64.694
Polarizability
23.531843
Polar Surface Area
20.31
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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