Molecule

ID:42137

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂N₃O
Molecular Mass
302.19958
Exact Mass
301.07486754
Charge
0
InChI
InChI=1S/C13H17Cl2N3O/c14-11-2-1-9(7-12(11)15)8-18-5-3-10(4-6-18)13(19)17-16/h1-2,7,10H,3-6,8,16H2,(H,17,19)
InChIKey
ARYFFRRHNKOZFV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
Isomeric Smiles
C(=O)(C1CCN(Cc2cc(c(cc2)Cl)Cl)CC1)NN
Calculated Properties
JChem
Acid pKa
11.972293
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.35571706
LogD (pH = 7.4)
1.8662983
Log P
2.0924244
Molar Refractivity
78.8985
Polarizability
30.442698
Polar Surface Area
58.36
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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