Molecule

ID:47636

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClN₂
Molecular Mass
222.7139
Exact Mass
222.09237617
Charge
0
InChI
InChI=1S/C12H15ClN2/c1-3-7-15(8-4-2)12-6-5-10(13)9-11(12)14/h3-6,9H,1-2,7-8,14H2
InChIKey
KMBAPPQHIYMGLE-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cc1N)Cl)CC=C
Isomeric Smiles
c1(c(ccc(c1)Cl)N(CC=C)CC=C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.316491
LogD (pH = 7.4)
3.3188775
Log P
3.318908
Molar Refractivity
68.3172
Polarizability
25.028162
Polar Surface Area
29.26
Rotatable Bonds
5
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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