Molecule

ID:30840

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-2-10-5-3-8(4-6-10)7-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKey
DDHNVBMJTWHLJI-UHFFFAOYSA-N
Canonic Smiles
CCN1CCC(CC1)CC(=O)O
Isomeric Smiles
N1(CCC(CC(=O)O)CC1)CC
Calculated Properties
JChem
Acid pKa
4.5275235
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.953946
LogD (pH = 7.4)
-1.922008
Log P
-1.9203986
Molar Refractivity
47.6937
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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