Molecule

ID:116403

General Information
Structure
Molecular Formula
C₁₄H₁₆N₄S
Molecular Mass
272.36864
Exact Mass
272.10956753
Charge
0
InChI
InChI=1S/C14H16N4S/c1-10-9-11(2)18(17-10)8-7-15-14-16-12-5-3-4-6-13(12)19-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKey
NZDRVXAQNFJYBW-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)CCNc1nc2c(s1)cccc2
Isomeric Smiles
n1(nc(cc1C)C)CCNc1nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
14.862347
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8250601
LogD (pH = 7.4)
2.8309371
Log P
2.8310122
Molar Refractivity
89.5294
Polarizability
30.276838
Polar Surface Area
42.74
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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