Molecule

ID:55736

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆Cl₂N₄S
Molecular Mass
271.21044
Exact Mass
270.04727289
Charge
0
InChI
InChI=1S/C8H14N4S.2ClH/c9-7-12-11-6(13-7)8(10)4-2-1-3-5-8;;/h1-5,10H2,(H2,9,12);2*1H
InChIKey
ICHWSDWLDMPULV-UHFFFAOYSA-N
Canonic Smiles
NC1(CCCCC1)c1nnc(s1)N.Cl.Cl
Isomeric Smiles
c1(sc(nn1)N)C1(N)CCCCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.112953
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7209427
LogD (pH = 7.4)
-0.051402498
Log P
0.8299685
Molar Refractivity
54.4173
Polarizability
20.249416
Polar Surface Area
77.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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