Molecule

ID:39752

General Information
Structure
Molecular Formula
C₁₄H₁₅ClN₄
Molecular Mass
274.7487
Exact Mass
274.09852418
Charge
0
InChI
InChI=1S/C14H15ClN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3
InChIKey
HKCFCHLGYDCCSP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)Cl
Isomeric Smiles
n1n(c(c(c1c1ccc(cc1)Cl)C#N)N)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2081592
LogD (pH = 7.4)
3.208641
Log P
3.208647
Molar Refractivity
88.0113
Polarizability
30.205246
Polar Surface Area
67.63
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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