Geometry & MOs

Info

ID:	17331
PubChem CID:	493073
Reduced:	BrN2O5C21H23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	462.07903
ΔH_f, kcal/mol:	-172.55
Dipole, Da:	2.92
IP(EA), eV:	-9.0(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=C(C=CC(=C3)Br)OC2

DOS

IR

Vibrations