Geometry & MOs

Info

ID:	44444
PubChem CID:	10503602
Reduced:	O2N3C13H18 (1)
Stoich.:	A2B3C13D18 (1)
Weight, g/mol:	447.151767
ΔH_f, kcal/mol:	-38.6
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.894843
Charge, e:	0

Chem-info

IUPAC name:

1-phenyl-3-[4-phenyl-6-[(E)-2-phenylethenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]thiourea

Drug info:

PubChemData

Smile

CCOC(=O)CC[N+]1=C(N(C2=CC=CC=C21)N)C

DOS

IR

Vibrations