Molecule

ID:5012

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅ClN₆OS₂
Molecular Mass
430.9343
Exact Mass
430.04372881
Charge
0
InChI
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
InChIKey
FAYAUAZLLLJJGH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)Cl
Isomeric Smiles
c1ccc(cc1NC(=O)Nc1ncc(CCNc2c3c(ccs3)ncn2)s1)Cl
Calculated Properties
JChem
Acid pKa
10.162864
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.6071897
LogD (pH = 7.4)
4.616081
Log P
4.6169167
Molar Refractivity
114.9411
Polarizability
42.515167
Polar Surface Area
91.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-4.65
Solubility (Water)
9.71e-03 g/l
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
References
Bioactivity
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