Molecule

ID:57761

General Information
Structure
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c11-6-3-7-12-13-10-8-4-1-2-5-9(8)17(15,16)14-10/h1-2,4-5,12H,3,7H2,(H,13,14)
InChIKey
GKFWPXOGAOERPJ-UHFFFAOYSA-N
Canonic Smiles
N#CCCNNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NNCCC#N
Calculated Properties
JChem
Acid pKa
19.040092
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.16855656
LogD (pH = 7.4)
-0.16848394
Log P
-0.16848302
Molar Refractivity
83.4412
Polarizability
24.277298
Polar Surface Area
94.35
Rotatable Bonds
3
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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