Molecule

ID:48350

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃
Molecular Mass
209.67538
Exact Mass
209.07197508
Charge
0
InChI
InChI=1S/C10H12ClN3/c1-3-5-14(6-4-2)10-7-9(11)12-8-13-10/h3-4,7-8H,1-2,5-6H2
InChIKey
BWAALBRZWRTHHR-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ncnc(c1)Cl)CC=C
Isomeric Smiles
c1(cc(ncn1)Cl)N(CC=C)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0381587
LogD (pH = 7.4)
3.0389483
Log P
3.0389583
Molar Refractivity
61.6559
Polarizability
22.17459
Polar Surface Area
29.02
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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