Molecule

ID:30638

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂N₃O₂
Molecular Mass
278.13512
Exact Mass
277.03848203
Charge
0
InChI
InChI=1S/C10H11N3O2.2ClH/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15;;/h1-2,5H,3-4,11H2,(H,12,13)(H,14,15);2*1H
InChIKey
PEGJKNSOWRSSRA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)CCC(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
4.373301
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2261915
LogD (pH = 7.4)
-1.8268583
Log P
-1.2698275
Molar Refractivity
55.0029
Polarizability
21.810028
Polar Surface Area
92.0
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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