Geometry & MOs

Info

ID:	438280
PubChem CID:	135228011
Reduced:	BrO2N3C19H22 (1)
Stoich.:	AB2C3D19E22 (1)
Weight, g/mol:	303.133139
ΔH_f, kcal/mol:	-47.89
Dipole, Da:	7.19
IP(EA), eV:	-8.93(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(5-amino-1H-pyrazol-4-yl)methylcarbamoylamino]benzoate

Drug info:

PubChemData

Smile

CC(=O)NC1=CN=C(C=C1NC(C2CCOCC2)C3=CC=CC=C3)Br

DOS

IR

Vibrations