Molecule

ID:116363

General Information
Structure
Molecular Formula
C₁₅H₁₈N₄OS
Molecular Mass
302.39462
Exact Mass
302.12013222
Charge
0
InChI
InChI=1S/C15H18N4OS/c1-11-4-5-12(20-2)13-14(11)21-15(18-13)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
InChIKey
UVHZSTQESLUFJM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)NCCCn1ccnc1)C
Isomeric Smiles
c12nc(sc1c(ccc2OC)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.810322
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0583062
LogD (pH = 7.4)
2.5244462
Log P
2.5931368
Molar Refractivity
85.1061
Polarizability
32.880157
Polar Surface Area
51.97
Rotatable Bonds
6
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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