Geometry & MOs

Info

ID:	440723
PubChem CID:	135231119
Reduced:	N2O4H16C17 (1)
Stoich.:	A2B4C16D17 (1)
Weight, g/mol:	424.11246
ΔH_f, kcal/mol:	-101.37
Dipole, Da:	2.63
IP(EA), eV:	-9.57(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=C(C=C1)NC(=O)OC2=CC=CC=C2)C=N

DOS

IR

Vibrations