Molecule

ID:62974

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₅S
Molecular Mass
311.83352
Exact Mass
311.09714428
Charge
0
InChI
InChI=1S/C13H17N5S.ClH/c1-8-7-15-13(19-8)18-12-6-11(16-9(2)17-12)10-4-3-5-14-10;/h6-7,10,14H,3-5H2,1-2H3,(H,15,16,17,18);1H
InChIKey
ZFVFEYJDCUNOQS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(cc(n1)C1CCCN1)Nc1ncc(s1)C.Cl
Isomeric Smiles
c1(Nc2nc(nc(c2)C2NCCC2)C)ncc(s1)C.Cl
Calculated Properties
JChem
Acid pKa
10.021882
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.53942466
LogD (pH = 7.4)
0.9008755
Log P
2.2916307
Molar Refractivity
75.8965
Polarizability
28.738249
Polar Surface Area
62.73
Rotatable Bonds
3
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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