Molecule

ID:37669

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKey
JXKXKOUBASQQOF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)NC1CCCCC1
Isomeric Smiles
C(=O)(C(=O)O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.280782
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2799045
LogD (pH = 7.4)
-2.4843326
Log P
0.9522524
Molar Refractivity
42.1717
Polarizability
16.539392
Polar Surface Area
66.4
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