Molecule

ID:60474

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇IN₆OS
Molecular Mass
444.29385
Exact Mass
444.02292819
Charge
0
InChI
InChI=1S/C14H17IN6OS/c1-2-7-21-12(8-17-11-5-3-10(15)4-6-11)19-20-14(21)23-9-13(22)18-16/h2-6,17H,1,7-9,16H2,(H,18,22)
InChIKey
OWBSENATMOVZME-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1CC=C)CNc1ccc(cc1)I
Isomeric Smiles
n1(c(nnc1CNc1ccc(I)cc1)SCC(=O)NN)CC=C
Calculated Properties
JChem
Acid pKa
12.093082
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.42133
LogD (pH = 7.4)
1.4242648
Log P
1.4243104
Molar Refractivity
105.555
Polarizability
38.67656
Polar Surface Area
97.86
Rotatable Bonds
8
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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