Molecule

ID:63009

General Information
Structure
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-5(2)7(10)9-3-6(4-9)8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKey
HLGCTGZBJCWEFL-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)N1CC(C1)C(=O)O)C
Isomeric Smiles
N1(C(=O)C(C)C)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3914313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9831253
LogD (pH = 7.4)
-2.7382226
Log P
0.15637416
Molar Refractivity
42.3326
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation