Molecule

ID:116368

General Information
Structure
Molecular Formula
C₁₄H₁₆N₄S
Molecular Mass
272.36864
Exact Mass
272.10956753
Charge
0
InChI
InChI=1S/C14H16N4S/c1-11-3-4-12-13(9-11)19-14(17-12)16-5-2-7-18-8-6-15-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,17)
InChIKey
DQVAWCJGXHFZGH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
15.693064
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2132642
LogD (pH = 7.4)
2.682083
Log P
2.750808
Molar Refractivity
78.6429
Polarizability
30.361187
Polar Surface Area
42.74
Rotatable Bonds
5
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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