Geometry & MOs

Info

ID:	47142
PubChem CID:	10529947
Reduced:	O2N3C22H32 (1)
Stoich.:	A2B3C22D32 (1)
Weight, g/mol:	519.176268
ΔH_f, kcal/mol:	-65.77
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753737
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-methoxyphenyl)methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea

Drug info:

PubChemData

Smile

CCOC(=O)CC/C=C/[C@H]1C[C@H]2CC[C@@H]([N+]2=C(N1)N)CCC3=CC=CC=C3

DOS

IR

Vibrations