Geometry & MOs

Info

ID:	69173
PubChem CID:	46530292
Reduced:	SN2O5H22C23 (1)
Stoich.:	AB2C5D22E23 (1)
Weight, g/mol:	419.10961
ΔH_f, kcal/mol:	-131.26
Dipole, Da:	3.91
IP(EA), eV:	-8.86(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-(3-bromo-1-adamantyl)acetyl]amino]-3-methylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C3=CC=CC=C3

DOS

IR

Vibrations