Molecule

ID:79147

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₄O₃
Molecular Mass
322.7469
Exact Mass
322.08326804
Charge
0
InChI
InChI=1S/C14H15ClN4O3/c1-19(12-8-7-11(15)16-17-12)18-14(20)13-9(21-2)5-4-6-10(13)22-3/h4-8H,1-3H3,(H,18,20)
InChIKey
KLVZVZDJQMCHAJ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C(=O)NN(c1ccc(nn1)Cl)C)OC
Isomeric Smiles
O(c1c(c(ccc1)OC)C(=O)NN(c1ccc(nn1)Cl)C)C
Calculated Properties
JChem
Acid pKa
12.281164
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.8788955
LogD (pH = 7.4)
1.8788947
Log P
1.8788998
Molar Refractivity
95.4347
Polarizability
31.024641
Polar Surface Area
76.58
Rotatable Bonds
5
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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