Molecule

ID:13323

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇Cl₂N₃O
Molecular Mass
314.21028
Exact Mass
313.07486754
Charge
0
InChI
InChI=1S/C14H16ClN3O.ClH/c1-10-14(16-13(19)8-15)11(2)18(17-10)9-12-6-4-3-5-7-12;/h3-7H,8-9H2,1-2H3,(H,16,19);1H
InChIKey
OJQDNMJRQJBARP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(C)nn(c1C)Cc1ccccc1.Cl
Isomeric Smiles
c1cccc(c1)Cn1c(c(c(n1)C)NC(=O)CCl)C.Cl
Calculated Properties
JChem
Acid pKa
11.4127035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2309325
LogD (pH = 7.4)
2.2315166
Log P
2.2315648
Molar Refractivity
88.9314
Polarizability
28.728937
Polar Surface Area
46.92
Rotatable Bonds
4
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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