UNM

7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid

Created:2011-03-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count40
Aromatic Bond Count10
2D diagram of UNM

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Chemical Component Summary

Name7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)7-[(4-azanylcyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid
FormulaC15 H17 Br N2 O3
Molecular Weight353.211
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c2oc1c(cc(Br)cc1c2)NC3CCC(N)CC3
SMILESCACTVS3.370N[CH]1CC[CH](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
SMILESOpenEye OEToolkits1.7.0c1c2cc(oc2c(cc1Br)NC3CCC(CC3)N)C(=O)O
Canonical SMILESCACTVS3.370 N[C@@H]1CC[C@@H](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1c2cc(oc2c(cc1Br)NC3CCC(CC3)N)C(=O)O
InChIInChI1.03 InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+
InChIKeyInChI1.03 BLBAWGODFTZAEY-PHIMTYICSA-N