Geometry & MOs

Info

ID:	61360
PubChem CID:	26708564
Reduced:	ClNSO4H16C17 (1)
Stoich.:	ABCD4E16F17 (1)
Weight, g/mol:	364.117155
ΔH_f, kcal/mol:	-130.98
Dipole, Da:	4.93
IP(EA), eV:	-9.28(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-methyl-2-nitrophenyl) (E)-3-(1-benzyltriazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)NC(=O)[C@H]2CC3=C(O2)C=CC(=C3)Cl

DOS

IR

Vibrations