Molecule

ID:110036

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O₃
Molecular Mass
231.6363
Exact Mass
231.04106888
Charge
0
InChI
InChI=1S/C7H8ClN3.CH2O3/c8-5-2-1-3-6(4-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);(H2,2,3,4)
InChIKey
VFPSANJNRQXFIY-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1cccc(c1)Cl.OC(=O)O
Isomeric Smiles
OC(=O)O.NC(=N)Nc1cccc(Cl)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.8619028
LogD (pH = 7.4)
-0.7130899
Log P
1.5512835
Molar Refractivity
56.9966
Polarizability
17.045765
Polar Surface Area
61.9
Rotatable Bonds
1
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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