Geometry & MOs

Info

ID:	141940
PubChem CID:	52954947
Reduced:	NO2C19H25 (1)
Stoich.:	AB2C19D25 (1)
Weight, g/mol:	427.13978
ΔH_f, kcal/mol:	-64.57
Dipole, Da:	4.01
IP(EA), eV:	-9.07(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(7-methyl-2-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-ylidene)amino]butanoic acid;perchloric acid

Drug info:

PubChemData

Smile

CCC1CCC2C(C1)C(=NCCO)C=C(O2)C3=CC=CC=C3

DOS

IR

Vibrations