Molecule

ID:4938

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂NO₂
Molecular Mass
346.20732
Exact Mass
345.03233402
Charge
0
InChI
InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
InChIKey
AOVDSWPGWPRTSR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccc(cc1O)Cc1ccccn1
Isomeric Smiles
Clc1cc(Cl)c(cc1)Oc1ccc(cc1O)Cc1ncccc1
Calculated Properties
JChem
Acid pKa
8.40528
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0397415
LogD (pH = 7.4)
5.0842423
Log P
5.126095
Molar Refractivity
91.0458
Polarizability
35.474564
Polar Surface Area
42.35
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.69
LOG S
-4.82
Solubility (Water)
5.24e-03 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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