Molecule

ID:45830

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-8(2,7(11)12)9-6(10)5-3-4-5/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
NDAQBUACFPQOAW-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)NC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)C1CC1
Calculated Properties
JChem
Acid pKa
3.9593635
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0958406
LogD (pH = 7.4)
-2.7292173
Log P
0.4526974
Molar Refractivity
42.0536
Polarizability
16.539392
Polar Surface Area
66.4
Rotatable Bonds
3
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