Molecule

ID:129013

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
SRPNQDXRVRCTNK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)NCCCC(=O)O
Isomeric Smiles
CC(C)(C)C(=O)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.747711
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.17427327
LogD (pH = 7.4)
-1.6025705
Log P
0.99658144
Molar Refractivity
48.604
Polarizability
19.073683
Polar Surface Area
66.4
Rotatable Bonds
5
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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