Geometry & MOs

Info

ID:	172303
PubChem CID:	75491974
Reduced:	N3O4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	557.255957
ΔH_f, kcal/mol:	-134.65
Dipole, Da:	4.87
IP(EA), eV:	-8.71(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CCN2C(=O)[C@@H](NC2=O)CCC(=O)N3CCC4=CC=CC=C4C3

DOS

IR

Vibrations