Molecule

ID:43546

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄S
Molecular Mass
218.2782
Exact Mass
218.06261734
Charge
0
InChI
InChI=1S/C10H10N4S/c1-2-7-11-10(15)14-9-6-4-3-5-8(9)12-13-14/h2-6H,1,7H2,(H,11,15)
InChIKey
NEHKVFMFTNUABB-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=S)n1nnc2c1cccc2
Isomeric Smiles
n1(nnc2c1cccc2)C(=S)NCC=C
Calculated Properties
JChem
Acid pKa
15.960255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.132341
LogD (pH = 7.4)
2.1323411
Log P
2.1323411
Molar Refractivity
64.0554
Polarizability
25.512892
Polar Surface Area
42.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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