Geometry & MOs

Info

ID:	334491
PubChem CID:	127253166
Reduced:	ClNO5C19H20 (1)
Stoich.:	ABC5D19E20 (1)
Weight, g/mol:	581.310101
ΔH_f, kcal/mol:	-147.49
Dipole, Da:	6.92
IP(EA), eV:	-9.02(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxolan-2-ylmethyl)pentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4CC4

DOS

IR

Vibrations