Molecule

ID:17183

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c11-7-8-2-1-4-10(6-8)5-3-9(12)13/h8,11H,1-7H2,(H,12,13)
InChIKey
APRMLBQVNDDKNP-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCN(C1)CCC(=O)O
Isomeric Smiles
N1(CC(CCC1)CO)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7611473
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0107932
LogD (pH = 7.4)
-3.006237
Log P
-3.0052207
Molar Refractivity
49.2156
Polarizability
19.27312
Polar Surface Area
60.77
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
No Data Available
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Molecule Details
References
Bioactivity
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