Molecule

ID:58548

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄O₂S
Molecular Mass
318.39402
Exact Mass
318.11504684
Charge
0
InChI
InChI=1S/C15H18N4O2S/c1-21-12-4-2-11(3-5-12)17-13(20)15-19-18-14(22-15)10-6-8-16-9-7-10/h2-5,10,16H,6-9H2,1H3,(H,17,20)
InChIKey
RNIVJICSUXETNY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1nnc(s1)C1CCNCC1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)OC)C1CCNCC1
Calculated Properties
JChem
Acid pKa
9.29683
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9138467
LogD (pH = 7.4)
-1.0076393
Log P
0.55841595
Molar Refractivity
87.7354
Polarizability
32.356335
Polar Surface Area
76.14
Rotatable Bonds
4
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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