Molecule

ID:85243

General Information
Structure
Molecular Formula
C₂₇H₂₀NPS₂
Molecular Mass
453.558161
Exact Mass
453.07747828
Charge
0
InChI
InChI=1S/C27H20NPS2/c30-27-25(28-26(31-27)21-13-5-1-6-14-21)29(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKey
KIQSVKKPSJTKLR-UHFFFAOYSA-N
Canonic Smiles
[S-]c1sc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)sc(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[S-]
Calculated Properties
JChem
Acid pKa
5.156541
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.14404
LogD (pH = 7.4)
6.248281
Log P
7.615417
Molar Refractivity
142.0527
Polarizability
53.579147
Polar Surface Area
12.89
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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