Molecule

ID:83114

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₁ClN₂S
Molecular Mass
440.98704
Exact Mass
440.11139736
Charge
0
InChI
InChI=1S/C27H20N2S.ClH/c1-4-10-21(11-5-1)22-16-18-23(19-17-22)26-20-30-27(28-24-12-6-2-7-13-24)29(26)25-14-8-3-9-15-25;/h1-20H;1H
InChIKey
YZUALQJXAVCKRS-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)Nc1scc([n+]1c1ccccc1)c1ccc(cc1)c1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)c1ccccc1)Nc1ccccc1)c1ccccc1.[Cl-]
Calculated Properties
JChem
Acid pKa
9.326013
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.9800587
LogD (pH = 7.4)
5.108133
Log P
4.9781327
Molar Refractivity
145.3083
Polarizability
51.48888
Polar Surface Area
15.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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