Geometry & MOs

Info

ID:	412192
PubChem CID:	135085067
Reduced:	NVO6C23H41 (1)
Stoich.:	ABC6D23E41 (1)
Weight, g/mol:	347.246044
ΔH_f, kcal/mol:	-304.85
Dipole, Da:	8.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.895463
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3,3-dimethylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=C/C(=C/N[C@H](C(=O)O)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C.CO.CO.O=[V]

DOS

IR

Vibrations