Molecule

ID:579

General Information
Structure
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Molecular Formula
C₉H₈ClN₅S
Molecular Mass
253.71132
Exact Mass
253.01889396
Charge
0
InChI
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)
InChIKey
XFYDIVBRZNQMJC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1NC1=NCCN1)nsn2
Isomeric Smiles
Clc1c(NC2=NCCN2)c2nsnc2cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.16535637
LogD (pH = 7.4)
1.6758085
Log P
2.024673
Molar Refractivity
64.7664
Polarizability
24.50533
Polar Surface Area
62.2
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-3.28
Solubility (Water)
1.33e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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