Geometry & MOs

Info

ID:	218852
PubChem CID:	85090065
Reduced:	BrO4N6C22H25 (1)
Stoich.:	AB4C6D22E25 (1)
Weight, g/mol:	517.222212
ΔH_f, kcal/mol:	-90.37
Dipole, Da:	2.53
IP(EA), eV:	-8.98(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-sulfonamide

Drug info:

PubChemData

Smile

CCNC(=O)C1C2C(C(O1)N3C=NC4=C(N=CN=C43)NCC5=CC(=CC=C5)Br)OC(O2)(C)C

DOS

IR

Vibrations