Geometry & MOs

Info

ID:	291246
PubChem CID:	111978263
Reduced:	BrION7C19H27 (1)
Stoich.:	ABCD7E19F27 (1)
Weight, g/mol:	447.13822
ΔH_f, kcal/mol:	32.99
Dipole, Da:	2.53
IP(EA), eV:	-9.41(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[N'-[(4-bromophenyl)methyl]-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]amino]-N,N-dimethylacetamide

Drug info:

PubChemData

Smile

CC1=NN2CC(CCC2=N1)NC(=NCC3=CC=C(C=C3)Br)NCC(=O)N(C)C.I

DOS

IR

Vibrations