Molecule

ID:4965

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClN₅O₃
Molecular Mass
333.72978
Exact Mass
333.06286695
Charge
0
InChI
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
InChIKey
URQYPXQXSVUVRG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncc(nc1)NC(=O)Nc1cc(Cl)c(cc1OC)OC
Isomeric Smiles
c1(ncc(nc1)NC(=O)Nc1cc(c(cc1OC)OC)Cl)C#N
Calculated Properties
JChem
Acid pKa
10.43834
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8084117
LogD (pH = 7.4)
1.8080388
Log P
1.8084165
Molar Refractivity
85.1333
Polarizability
31.191265
Polar Surface Area
109.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.78
LOG S
-3.74
Solubility (Water)
6.12e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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