Molecule

ID:116147

General Information
Structure
Molecular Formula
C₁₁H₁₁N₅OS
Molecular Mass
261.30294
Exact Mass
261.068431
Charge
0
InChI
InChI=1S/C11H11N5OS/c17-10(8-5-13-3-4-14-8)16-11-15-7-1-2-12-6-9(7)18-11/h3-5,12H,1-2,6H2,(H,15,16,17)
InChIKey
LOHZHKZPFIBZSL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnccn1)Nc1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)NC(=O)c1nccnc1
Calculated Properties
JChem
Acid pKa
8.263781
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1273758
LogD (pH = 7.4)
-0.51094663
Log P
-0.36136252
Molar Refractivity
67.3513
Polarizability
25.250586
Polar Surface Area
79.8
Rotatable Bonds
2
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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