Molecule

ID:23971

General Information
Structure
Molecular Formula
C₈H₁₆ClN₃O₂S
Molecular Mass
253.74954
Exact Mass
253.06517545
Charge
0
InChI
InChI=1S/C8H15N3O2S.ClH/c1-14-5-2-6(7(12)13)11-8-9-3-4-10-8;/h6H,2-5H2,1H3,(H,12,13)(H2,9,10,11);1H
InChIKey
AOEROCMNNBHZPD-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC1=NCCN1.Cl
Isomeric Smiles
C1(=NCCN1)NC(C(=O)O)CCSC.Cl
Calculated Properties
JChem
Acid pKa
3.566706
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.580395
LogD (pH = 7.4)
-1.5763254
Log P
-1.5763725
Molar Refractivity
55.588
Polarizability
21.378834
Polar Surface Area
73.72
Rotatable Bonds
5
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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