Molecule

ID:33182

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKey
DAOGFHQPAHSMQS-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N1CCCC1C(=O)O
Isomeric Smiles
N1(C(C(=O)O)CCC1)C(=O)CC
Calculated Properties
JChem
LogD (pH = 7.4)
-2.95
LogD (pH = 5.5)
-1.30
Log P
0.21
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.00
Polar Surface Area
57.61
Polarizability
17.41
Molar Refractivity
42.26
LOG S
-0.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation