Molecule

ID:17536

General Information
Structure
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c11-9(12)5-8-10-6-3-1-2-4-7-10/h1-8H2,(H,11,12)
InChIKey
XQLMHRJUEUXBPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCCCCC1
Isomeric Smiles
N1(CCC(=O)O)CCCCCC1
Calculated Properties
JChem
Acid pKa
3.9891274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5412426
LogD (pH = 7.4)
-1.530849
Log P
-1.5308201
Molar Refractivity
47.5151
Polarizability
18.621471
Polar Surface Area
40.54
Rotatable Bonds
3
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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