Molecule

ID:77048

General Information
Structure
Molecular Formula
C₁₀H₁₄N₄O₂S
Molecular Mass
254.30876
Exact Mass
254.08374671
Charge
0
InChI
InChI=1S/C10H14N4O2S/c1-5(2)4-7-11-12-10-14(7)13-6(3)8(17-10)9(15)16/h5,8H,4H2,1-3H3,(H,15,16)
InChIKey
QOFWOZFQMHGGPR-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nnc2n1N=C(C)C(S2)C(=O)O)C
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2CC(C)C)C
Calculated Properties
JChem
Acid pKa
2.8921063
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5883317
LogD (pH = 7.4)
-1.8554246
Log P
-1.5865694
Molar Refractivity
67.3096
Polarizability
24.584597
Polar Surface Area
80.37
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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