Geometry & MOs

Info

ID:	57411
PubChem CID:	22395855
Reduced:	SCl2N3O7C29H29 (1)
Stoich.:	AB2C3D7E29F29 (1)
Weight, g/mol:	414.124943
ΔH_f, kcal/mol:	-250.54
Dipole, Da:	4.89
IP(EA), eV:	-8.81(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(2-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)propanoic acid

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=CC=C1OC2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3(CCCN3S(=O)(=O)C4=CC(=CC(=C4)Cl)Cl)C

DOS

IR

Vibrations