Molecule

ID:58551

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄O₂S
Molecular Mass
318.39402
Exact Mass
318.11504684
Charge
0
InChI
InChI=1S/C15H18N4O2S/c1-21-12-6-4-11(5-7-12)17-13(20)15-19-18-14(22-15)10-3-2-8-16-9-10/h4-7,10,16H,2-3,8-9H2,1H3,(H,17,20)
InChIKey
YSGBAUKINSCBPK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)c1nnc(s1)C1CCCNC1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)OC)C1CNCCC1
Calculated Properties
JChem
Acid pKa
9.65008
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6144617
LogD (pH = 7.4)
-0.17764479
Log P
1.0178605
Molar Refractivity
87.5814
Polarizability
32.35649
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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