Molecule
ID:80265
General Information
Molecular Formula
C₂₈H₂₂ClN₂OPS
Molecular Mass
500.978841
Exact Mass
500.08789864
Charge
0
InChI
InChI=1S/C28H21N2OPS.ClH/c31-27-25(28(33)30-26(29-27)21-13-5-1-6-14-21)32(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H,(H-,29,30,31,33);1H
InChIKey
NNZYPXZEVUTCQH-UHFFFAOYSA-N
Canonic Smiles
Sc1nc([nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
n1c(c2ccccc2)[nH]c(=O)c(c1S)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
5.243383
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.7612944
LogD (pH = 7.4)
5.0503163
Log P
6.1562753
Molar Refractivity
148.4514
Polarizability
53.52557
Polar Surface Area
41.46
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...