Molecule

ID:31793

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O₃
Molecular Mass
257.67358
Exact Mass
257.05671894
Charge
0
InChI
InChI=1S/C10H11N3O3.ClH/c1-6-8(9(10(14)15)12-16-6)5-13-4-3-11-7(13)2;/h3-4H,5H2,1-2H3,(H,14,15);1H
InChIKey
PHTXLCKAFONDSJ-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1Cn1ccnc1C)C(=O)O.Cl
Isomeric Smiles
c1(c(noc1C)C(=O)O)Cn1c(ncc1)C.Cl
Calculated Properties
JChem
Acid pKa
3.6777067
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7702772
LogD (pH = 7.4)
-1.112287
Log P
-0.756802
Molar Refractivity
56.4387
Polarizability
20.480436
Polar Surface Area
81.15
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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