Molecule

ID:56087

General Information
Structure
Molecular Formula
C₈H₁₀ClN₃O₂
Molecular Mass
215.6369
Exact Mass
215.04615426
Charge
0
InChI
InChI=1S/C8H10ClN3O2/c9-7-6(5-10-11-8(7)13)12-1-3-14-4-2-12/h5H,1-4H2,(H,11,13)
InChIKey
NXBBUGQZWHZSPQ-UHFFFAOYSA-N
Canonic Smiles
Clc1c(cn[nH]c1=O)N1CCOCC1
Isomeric Smiles
c1(c(cn[nH]c1=O)N1CCOCC1)Cl
Calculated Properties
JChem
Acid pKa
9.042049
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.17917831
LogD (pH = 7.4)
-0.18772778
Log P
-0.17906445
Molar Refractivity
53.5209
Polarizability
19.52181
Polar Surface Area
53.93
Rotatable Bonds
1
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