Molecule

ID:34219

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄ClN₃O₂
Molecular Mass
327.76496
Exact Mass
327.07745438
Charge
0
InChI
InChI=1S/C17H14ClN3O2/c1-10-15(11-2-6-13(18)7-3-11)16(19)21(20-10)14-8-4-12(5-9-14)17(22)23/h2-9H,19H2,1H3,(H,22,23)
InChIKey
PASSNPIQQZUGDM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1c(C)nn(c1N)c1ccc(cc1)C(=O)O
Isomeric Smiles
n1n(c(c(c1C)c1ccc(cc1)Cl)N)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6302443
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.388444
LogD (pH = 7.4)
0.6191508
Log P
3.1064327
Molar Refractivity
90.1621
Polarizability
35.432583
Polar Surface Area
81.14
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