Geometry & MOs

Info

ID:	161644
PubChem CID:	57392236
Reduced:	ClN4O4H27C28 (1)
Stoich.:	AB4C4D27E28 (1)
Weight, g/mol:	380.235145
ΔH_f, kcal/mol:	6.92
Dipole, Da:	2.59
IP(EA), eV:	-7.67(-2.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5R,8S,8aS)-4-(4-tert-butylphenyl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)CN2/C(=C(\N)/NOC(=O)C3=CC=CC(=O)C3=O)/C=C(N2)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations