Molecule

ID:125678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂N₃
Molecular Mass
270.15772
Exact Mass
269.04865279
Charge
0
InChI
InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)
InChIKey
OXTYVEUAQHPPMV-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1c(Cl)cccc1Cl)C1=NCCN1
Isomeric Smiles
Clc1cccc(Cl)c1N(C1=NCCN1)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1629667
LogD (pH = 7.4)
2.5587137
Log P
3.3872712
Molar Refractivity
72.4863
Polarizability
27.172962
Polar Surface Area
27.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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