Geometry & MOs

Info

ID:	34658
PubChem CID:	7978786
Reduced:	ClN4O4C15H21 (1)
Stoich.:	AB4C4D15E21 (1)
Weight, g/mol:	416.1139
ΔH_f, kcal/mol:	-151.01
Dipole, Da:	4.91
IP(EA), eV:	-9.61(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)NC(=O)NC)Cl

DOS

IR

Vibrations