TriaquaCu-BTC

Catalog Number	ACM222404026-3
CAS	222404-02-6
Synonyms	Tricopper;benzene-1,3,5-tricarboxylate;trihydrate
Molecular Weight	658.9
Molecular Formula	C18H12Cu3O15
Canonical SMILES	C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.[Cu+2].[Cu+2].[Cu+2]
InChI	InChI=1S/2C9H6O6.3Cu.3H2O/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h2*1-3H,(H,10,11)(H,12,13)(H,14,15);3*1H2/q;3*+2;/p-6
InChI Key	WFVOGDIGRAGOPE-UHFFFAOYSA-H
Complexity	683
Covalently-Bonded Unit Count	8
Defined Atom Stereocenter Count	0
Exact Mass	658.8046
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	3
Monoisotopic Mass	656.80641
Rotatable Bond Count	4
Topological Polar Surface Area	244 Ų