Geometry & MOs

Info

ID:	395987
PubChem CID:	135027150
Reduced:	ClN2C17H17 (1)
Stoich.:	AB2C17D17 (1)
Weight, g/mol:	301.095023
ΔH_f, kcal/mol:	40.7
Dipole, Da:	4.79
IP(EA), eV:	-8.84(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-hydroxy-3,5-dimethylphenyl)methyl 4-nitrobenzoate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=CC3=CC(=CN=C3N2)Cl

DOS

IR

Vibrations