Molecule

ID:12778

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O₃
Molecular Mass
217.60972
Exact Mass
217.02541881
Charge
0
InChI
InChI=1S/C7H8ClN3O3/c1-3-5(10-4(12)2-8)6(13)11-7(14)9-3/h2H2,1H3,(H,10,12)(H2,9,11,13,14)
InChIKey
BPJLEHPOYRPITQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)[nH]c(c(c1=O)NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
9.049443
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.1811543
LogD (pH = 7.4)
-1.1905494
Log P
-1.1810331
Molar Refractivity
49.6103
Polarizability
18.371029
Polar Surface Area
87.3
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