Molecule

ID:58257

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO
Molecular Mass
127.18422
Exact Mass
127.09971404
Charge
0
InChI
InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)
InChIKey
XFHJDMUEHUHAJW-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)NC(C)(C)C
Isomeric Smiles
C(=O)(NC(C)(C)C)C=C
Calculated Properties
JChem
Acid pKa
16.299622
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.0036397
LogD (pH = 7.4)
1.0036404
Log P
1.0036404
Molar Refractivity
37.8159
Polarizability
14.58837
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation