Molecule

ID:33531

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃O₃
Molecular Mass
307.73226
Exact Mass
307.072369
Charge
0
InChI
InChI=1S/C14H14ClN3O3/c1-20-11-5-2-8(14(19)16-9-3-4-9)6-10(11)13-17-12(7-15)21-18-13/h2,5-6,9H,3-4,7H2,1H3,(H,16,19)
InChIKey
JYTXGDRKJGUTFZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1noc(n1)CCl)C(=O)NC1CC1
Isomeric Smiles
c1(nc(on1)CCl)c1cc(C(=O)NC2CC2)ccc1OC
Calculated Properties
JChem
Acid pKa
14.986954
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1871188
LogD (pH = 7.4)
2.187119
Log P
2.187119
Molar Refractivity
88.9286
Polarizability
29.615606
Polar Surface Area
77.25
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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