Molecule

ID:117013

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₅
Molecular Mass
223.6622
Exact Mass
223.06247303
Charge
0
InChI
InChI=1S/C9H10ClN5/c1-6-2-3-7(4-8(6)10)15-9(5-11)12-13-14-15/h2-4H,5,11H2,1H3
InChIKey
WMTAJURROFFPSK-UHFFFAOYSA-N
Canonic Smiles
NCc1nnnn1c1ccc(c(c1)Cl)C
Isomeric Smiles
n1(c(nnn1)CN)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8192504
LogD (pH = 7.4)
0.8490569
Log P
1.3270711
Molar Refractivity
60.6393
Polarizability
22.66699
Polar Surface Area
69.62
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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