Geometry & MOs

Info

ID:	127658
PubChem CID:	51010473
Reduced:	O5H20C23 (1)
Stoich.:	A5B20C23 (1)
Weight, g/mol:	401.206304
ΔH_f, kcal/mol:	-99.82
Dipole, Da:	4.91
IP(EA), eV:	-8.7(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9R)-9-[(3,4,5-trimethoxyphenyl)methoxy]-4,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-3,5-diamine

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C=CC3=C2C(=O)C4=C(C3=O)[C@]5(CC[C@H]4C=C5)OC)OC

DOS

IR

Vibrations