XMS

(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

Created:	2015-11-17
Last modified:	2016-04-13

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1 entries where XMS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	16

2D diagram of XMS

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Chemical Component Summary
Name	(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
Formula	C₁₆ H₁₄ Cl N₃ O₂
Molecular Weight	315.754
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.7.6	Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
Canonical SMILES	CACTVS	3.385	Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
InChIKey	InChI	1.03	LCHKWRPFWJXZAW-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	118987021

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