Molecule

ID:58544

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄OS
Molecular Mass
302.39462
Exact Mass
302.12013222
Charge
0
InChI
InChI=1S/C15H18N4OS/c1-10-4-6-12(7-5-10)17-13(20)15-19-18-14(21-15)11-3-2-8-16-9-11/h4-7,11,16H,2-3,8-9H2,1H3,(H,17,20)
InChIKey
CYJYJVJNVVPBFL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC(=O)c1nnc(s1)C1CCCNC1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C)C1CNCCC1
Calculated Properties
JChem
Acid pKa
9.950562
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.94450533
LogD (pH = 7.4)
0.49230713
Log P
1.7497598
Molar Refractivity
86.1594
Polarizability
31.579275
Polar Surface Area
66.91
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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