Geometry & MOs

Info

ID:	221268
PubChem CID:	85267074
Reduced:	S2N3O5C14H15 (1)
Stoich.:	A2B3C5D14E15 (1)
Weight, g/mol:	373.222623
ΔH_f, kcal/mol:	-142.76
Dipole, Da:	5.84
IP(EA), eV:	-9.06(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[4-[[4-cyano-5-(dimethylaminomethylideneamino)pyrazolidin-3-yl]amino]phenyl]carbamate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1SC3=NC(=CS3)C(=O)N)C(=O)O)C(C)O

DOS

IR

Vibrations