Molecule

ID:67258

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₄
Molecular Mass
182.61028
Exact Mass
182.03592392
Charge
0
InChI
InChI=1S/C7H7ClN4/c1-12-7-4(6(9)11-12)2-3-5(8)10-7/h2-3H,1H3,(H2,9,11)
InChIKey
VVSSTMLVQAUZMC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)n(C)nc2N
Isomeric Smiles
c12c(ccc(n1)Cl)c(nn2C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1585854
LogD (pH = 7.4)
1.1595149
Log P
1.1595268
Molar Refractivity
59.9648
Polarizability
17.933554
Polar Surface Area
56.73
Rotatable Bonds
0
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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