Molecule

ID:82601

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃Cl₂N₃O
Molecular Mass
310.17852
Exact Mass
309.04356741
Charge
0
InChI
InChI=1S/C14H13Cl2N3O/c1-18(2)8-7-12(20)10-3-5-11(6-4-10)19-9-17-13(15)14(19)16/h3-9H,1-2H3
InChIKey
LSSUOISHHWILRK-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccc(cc1)n1cnc(c1Cl)Cl)C
Isomeric Smiles
n1(c2ccc(cc2)C(=O)/C=C/N(C)C)c(c(Cl)nc1)Cl
Calculated Properties
JChem
Acid pKa
17.756922
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1934853
LogD (pH = 7.4)
1.9400066
Log P
1.9661
Molar Refractivity
93.4334
Polarizability
31.459246
Polar Surface Area
38.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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