General Information of the Compound
Compound ID
CP0531297
Compound Name
ethyl 3-(4-nitrophenyl)benzoate
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Structure
Formula
C15H13NO4
Molecular Weight
271.272
Canonical SMILES
CCOC(=O)c1cccc(c1)-c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C15H13NO4/c1-2-20-15(17)13-5-3-4-12(10-13)11-6-8-14(9-7-11)16(18)19/h3-10H,2H2,1H3
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InChIKey
CVQWASGOCSRPKQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4385
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
69.44
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 154016444
ChEMBL ID
CHEMBL4796174
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04640, Patatin-like phospholipase domain-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 95000 nM
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