Molecule

ID:41555

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄
Molecular Mass
208.64756
Exact Mass
208.05157399
Charge
0
InChI
InChI=1S/C9H9ClN4/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5,11H2
InChIKey
BYTINHZLLQJDHE-UHFFFAOYSA-N
Canonic Smiles
NCc1nnn(c1)c1ccc(cc1)Cl
Isomeric Smiles
n1n(cc(n1)CN)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0545387
LogD (pH = 7.4)
0.6169537
Log P
1.4894735
Molar Refractivity
55.5327
Polarizability
21.745436
Polar Surface Area
56.73
Rotatable Bonds
2
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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