Geometry & MOs

Info

ID:	435630
PubChem CID:	135191974
Reduced:	PO3N4C22H22 (1)
Stoich.:	AB3C4D22E22 (1)
Weight, g/mol:	207.11201
ΔH_f, kcal/mol:	-4.13
Dipole, Da:	6.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760126
Charge, e:	0

Chem-info

IUPAC name:

(Z,4E)-2-amino-4-(pyrazol-1-ylmethylimino)pent-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C(=CC(=N2)C(=O)N=[P+]3COC4=CC=CC=C4N(C3=O)C)C

DOS

IR

Vibrations