Geometry & MOs

Info

ID:	85478
PubChem CID:	49875689
Reduced:	N3H27C29 (1)
Stoich.:	A3B27C29 (1)
Weight, g/mol:	373.124883
ΔH_f, kcal/mol:	100.9
Dipole, Da:	2.19
IP(EA), eV:	-7.97(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1E)-1-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]anilino]methylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

CC1=CC2=CC3=C(C=C(C(=C3)C)NCC4=CC=CC=C4)N=C2C=C1NCC5=CC=CC=C5

DOS

IR

Vibrations