Molecule

ID:42978

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₄
Molecular Mass
222.67414
Exact Mass
222.06722405
Charge
0
InChI
InChI=1S/C10H11ClN4/c1-15-10-6(9(12)14-15)4-7(11)8(13-10)5-2-3-5/h4-5H,2-3H2,1H3,(H2,12,14)
InChIKey
LKTUAHAMYDSUQR-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2c(N)nn(c2nc1C1CC1)C
Isomeric Smiles
c12c(c(nn1C)N)cc(c(n2)C1CC1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.849317
LogD (pH = 7.4)
1.850501
Log P
1.8505161
Molar Refractivity
70.8942
Polarizability
22.581242
Polar Surface Area
56.73
Rotatable Bonds
1
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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