Geometry & MOs

Info

ID:	334887
PubChem CID:	127253693
Reduced:	ClNO7H22C26 (1)
Stoich.:	ABC7D22E26 (1)
Weight, g/mol:	559.268236
ΔH_f, kcal/mol:	-213.35
Dipole, Da:	9.94
IP(EA), eV:	-8.9(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-benzylbutanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC5=C(C=C4)C(=CC(=O)O5)C

DOS

IR

Vibrations