Geometry & MOs

Info

ID:	427819
PubChem CID:	135163632
Reduced:	NO3C29H33 (1)
Stoich.:	AB3C29D33 (1)
Weight, g/mol:	514.195131
ΔH_f, kcal/mol:	-86.62
Dipole, Da:	2.2
IP(EA), eV:	-8.7(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-acetamido-4-oxo-4-[[1,2,3-tris(hydroxymethyl)-10-methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1CCC(C(=C)CC1)C2=NC=C(C=C2)C3=CC4=CC=CC=C4C=C3OC

DOS

IR

Vibrations