Molecule

ID:4610

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClN₃O₄
Molecular Mass
371.77446
Exact Mass
371.06728362
Charge
0
InChI
InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
InChIKey
BTTFXKUTBNGQTP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
O=C(C)c1ccc(cc1)NC(=O)c1cn[nH]c1c1cc(Cl)c(O)cc1O
Calculated Properties
JChem
Acid pKa
7.52771
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.4870665
LogD (pH = 7.4)
2.23492
Log P
2.4911027
Molar Refractivity
99.462
Polarizability
37.54799
Polar Surface Area
115.31
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-4.11
Solubility (Water)
2.86e-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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