Geometry & MOs

Info

ID:	298996
PubChem CID:	117665909
Reduced:	NC16H17 (1)
Stoich.:	AB16C17 (1)
Weight, g/mol:	520.204531
ΔH_f, kcal/mol:	37.13
Dipole, Da:	1.85
IP(EA), eV:	-8.39(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[[(2R)-2-amino-3-phenylpropyl]amino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CC1=C2C(=CC3=CC=CC=C13)C=CCC2(C)N

DOS

IR

Vibrations