Molecule

ID:116359

General Information
Structure
Molecular Formula
C₁₅H₁₈N₄O₂S
Molecular Mass
318.39402
Exact Mass
318.11504684
Charge
0
InChI
InChI=1S/C15H18N4O2S/c1-20-11-4-5-12(21-2)14-13(11)18-15(22-14)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
InChIKey
BRORCRRGXAIODS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)NCCCn1ccnc1)OC
Isomeric Smiles
c12c(sc(n1)NCCCn1cncc1)c(ccc2OC)OC
Calculated Properties
JChem
Acid pKa
16.977993
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.387291
LogD (pH = 7.4)
1.8533545
Log P
1.922044
Molar Refractivity
86.5281
Polarizability
33.650154
Polar Surface Area
61.2
Rotatable Bonds
7
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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