Geometry & MOs

Info

ID:	436202
PubChem CID:	135194833
Reduced:	BrNO2C14H20 (1)
Stoich.:	ABC2D14E20 (1)
Weight, g/mol:	341.129314
ΔH_f, kcal/mol:	-39.46
Dipole, Da:	1.2
IP(EA), eV:	-9.12(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,5R,8aR)-1-imino-2-(4-methoxyphenyl)-5-methyl-6-oxo-8a-phosphanyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)N1CC[C@H]2[C@](C1)(C=C(C(=O)C2(C)C)Br)C

DOS

IR

Vibrations