Molecule

ID:55457

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₂N₄S
Molecular Mass
269.19456
Exact Mass
268.03162283
Charge
0
InChI
InChI=1S/C8H12N4S.2ClH/c1-2-7-11-12-5-6(3-4-9)10-8(12)13-7;;/h5H,2-4,9H2,1H3;2*1H
InChIKey
HNKQMNLNQPFHTN-UHFFFAOYSA-N
Canonic Smiles
NCCc1cn2c(n1)sc(n2)CC.Cl.Cl
Isomeric Smiles
c1(nn2c(s1)nc(c2)CCN)CC.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2939227
LogD (pH = 7.4)
-1.0432127
Log P
1.0477
Molar Refractivity
73.3273
Polarizability
19.856743
Polar Surface Area
56.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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