Molecule

ID:86457

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₄O₃PS₂
Molecular Mass
418.858601
Exact Mass
418.0089967
Charge
0
InChI
InChI=1S/C14H16ClN4O3PS2/c1-3-20-23(24,21-4-2)22-13-17-18-14(25-10-9-16)19(13)12-7-5-11(15)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKey
QSVVARLCGOVTAM-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(Oc1nnc(n1c1ccc(cc1)Cl)SCC#N)OCC
Isomeric Smiles
n1(c2ccc(cc2)Cl)c(nnc1SCC#N)OP(=S)(OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5992994
LogD (pH = 7.4)
3.5993
Log P
3.5993
Molar Refractivity
115.2509
Polarizability
41.173
Polar Surface Area
82.19
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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