Molecule

ID:62770

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c10-6-2-1-5(8(13)14)3-9(6)4-7(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
UZZTVORBQCDSNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(ccc1=O)C(=O)O
Isomeric Smiles
c1(cn(c(=O)cc1)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.991834
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-5.0752544
LogD (pH = 7.4)
-7.6379128
Log P
-0.8464249
Molar Refractivity
45.0258
Polarizability
16.73217
Polar Surface Area
94.91
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