Molecule

ID:4203

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅Cl₃N₂O₅
Molecular Mass
445.6811
Exact Mass
444.00465463
Charge
0
InChI
InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
InChIKey
FYQVFMLCZJZZEM-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(cc1Cl)OCCCC(=O)O
Isomeric Smiles
c1cc(c(Cl)cc1Cl)C(=O)NC(=O)Nc1ccc(OCCCC(=O)O)cc1Cl
Calculated Properties
JChem
Acid pKa
3.659011
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.5306268
LogD (pH = 7.4)
0.62915367
Log P
4.3783135
Molar Refractivity
106.2507
Polarizability
40.245087
Polar Surface Area
104.73
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.52
LOG S
-5.8
Solubility (Water)
7.14e-04 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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