Molecule

ID:3634

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₅OS
Molecular Mass
293.38786
Exact Mass
293.13103125
Charge
0
InChI
InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
InChIKey
FDIXHXDLCOSDFY-UHFFFAOYSA-N
Canonic Smiles
CN(CCSCc1cc(N)cc2c1nc(N)[nH]c2=O)C
Isomeric Smiles
Nc1cc(c2nc(N)[nH]c(=O)c2c1)CSCCN(C)C
Calculated Properties
JChem
Acid pKa
11.397822
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.3034763
LogD (pH = 7.4)
-1.2764996
Log P
0.29812363
Molar Refractivity
86.6069
Polarizability
31.057266
Polar Surface Area
96.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.01
LOG S
-2.79
Solubility (Water)
4.75e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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