SE5

4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid

Created:	2013-02-15
Last modified:	2014-09-05

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1 entries where SE5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	11

2D diagram of SE5

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Chemical Component Summary
Name	4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	4-[2-(4-chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
Formula	C₁₃ H₁₂ Cl N O₂
Molecular Weight	249.693
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cn1)CCc2ccc(Cl)cc2
SMILES	CACTVS	3.385	OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl
InChI	InChI	1.03	InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)
InChIKey	InChI	1.03	JXYKONJPFAHRTG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL453239
PubChem	11299678
ChEMBL	CHEMBL453239

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