Molecule

ID:17205

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄O₃
Molecular Mass
244.63506
Exact Mass
244.03631785
Charge
0
InChI
InChI=1S/C8H8N4O3.ClH/c1-5-9-10-6-2-3-7(11-12(5)6)15-4-8(13)14;/h2-3H,4H2,1H3,(H,13,14);1H
InChIKey
XISJAYPHBPURBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2n(n1)c(C)nn2.Cl
Isomeric Smiles
n12c(ccc(n1)OCC(=O)O)nnc2C.Cl
Calculated Properties
JChem
Acid pKa
2.9820707
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.8669066
LogD (pH = 7.4)
-3.7595422
Log P
-0.7340967
Molar Refractivity
61.2918
Polarizability
18.341055
Polar Surface Area
89.61
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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