Molecule

ID:17568

General Information
Structure
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-9(2,3)10-6-4-5-8(10)7-11/h4-7H,1-3H3
InChIKey
VFGRWHIUIWPYOR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1C(C)(C)C
Isomeric Smiles
n1(c(ccc1)C=O)C(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9632691
LogD (pH = 7.4)
1.9632691
Log P
1.9632691
Molar Refractivity
45.9806
Polarizability
17.217398
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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