Molecule

ID:18638

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c10-7-4-2-1-3-5-9(7)6-8(11)12/h1-6H2,(H,11,12)
InChIKey
XDUKSLKUCXNKPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCCCCC1=O
Isomeric Smiles
N1(C(=O)CCCCC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.047198
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4530418
LogD (pH = 7.4)
-3.1201916
Log P
0.011187405
Molar Refractivity
42.4412
Polarizability
16.539392
Polar Surface Area
57.61
Rotatable Bonds
2
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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