Geometry & MOs

Info

ID:	406496
PubChem CID:	135077816
Reduced:	NSO3H23C24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	465.14158
ΔH_f, kcal/mol:	-48.9
Dipole, Da:	5.43
IP(EA), eV:	-8.21(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-[(5R)-5-benzyl-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylidene]-(1-bromocyclohexyl)methanol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=C(C=C2)OC)C3=C(NC4=CC=CC=C43)C

DOS

IR

Vibrations