Molecule

ID:18866

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-8(4-5-9(11)12)10-6-2-3-7-10/h8H,2-7H2,1H3,(H,11,12)
InChIKey
OBVUMCJLQKMUKG-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCCC1)CCC(=O)O
Isomeric Smiles
N1(C(CCC(=O)O)C)CCCC1
Calculated Properties
JChem
Acid pKa
4.442206
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7442572
LogD (pH = 7.4)
-1.7149904
Log P
-1.7153543
Molar Refractivity
47.4869
Polarizability
18.621471
Polar Surface Area
40.54
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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