Molecule

ID:21393

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClIN₂O₂
Molecular Mass
354.57195
Exact Mass
353.96320331
Charge
0
InChI
InChI=1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-7-6(12)4-5-13-8(7)11/h4-5H,1-3H3,(H,14,15)
InChIKey
QXFGNLGUJYXDFX-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1c(I)ccnc1Cl
Isomeric Smiles
C(=O)(Nc1c(nccc1I)Cl)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.577816
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4197001
LogD (pH = 7.4)
3.4196734
Log P
3.4197009
Molar Refractivity
73.4219
Polarizability
27.83643
Polar Surface Area
51.22
Rotatable Bonds
3
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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