Molecule

ID:82479

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Cl₂N₄O
Molecular Mass
335.18798
Exact Mass
334.03881638
Charge
0
InChI
InChI=1S/C15H12Cl2N4O/c1-8-12-13(17)11(7-18-14(12)21(2)20-8)15(22)19-10-5-3-9(16)4-6-10/h3-7H,1-2H3,(H,19,22)
InChIKey
SIIKMNBSDJOZFZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2C
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)Nc2ccc(cc2)Cl)n1C)C
Calculated Properties
JChem
Acid pKa
11.140936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0009954
LogD (pH = 7.4)
3.0010412
Log P
3.0011177
Molar Refractivity
98.8194
Polarizability
33.024975
Polar Surface Area
59.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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