Molecule

ID:12792

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₂
Molecular Mass
267.71146
Exact Mass
267.07745438
Charge
0
InChI
InChI=1S/C12H13N3O2.ClH/c1-2-9(12(16)17)15-11-8-5-3-4-6-10(8)13-7-14-11;/h3-7,9H,2H2,1H3,(H,16,17)(H,13,14,15);1H
InChIKey
IFZOUTFEZZDSRS-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Nc1ncnc2c1cccc2.Cl
Isomeric Smiles
c1ccc2c(c1)c(ncn2)NC(CC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7472458
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.41064933
LogD (pH = 7.4)
-1.1279768
Log P
0.89062333
Molar Refractivity
64.4103
Polarizability
25.057987
Polar Surface Area
75.11
Rotatable Bonds
4
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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