Geometry & MOs

Info

ID:	313352
PubChem CID:	126614051
Reduced:	FSO2N4C25H25 (1)
Stoich.:	ABC2D4E25F25 (1)
Weight, g/mol:	444.227374
ΔH_f, kcal/mol:	-35.11
Dipole, Da:	5.46
IP(EA), eV:	-8.38(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-4-yl] N-[[4-(aminomethyl)phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CC2=CSC(=N2)C3=CC=CC=C3)C)OC(=O)NCC4=CC(=C(C=C4)CN)F

DOS

IR

Vibrations