Geometry & MOs

Info

ID:	151142
PubChem CID:	53790840
Reduced:	SN2O7C30H46 (1)
Stoich.:	AB2C7D30E46 (1)
Weight, g/mol:	411.264768
ΔH_f, kcal/mol:	-302.74
Dipole, Da:	4.93
IP(EA), eV:	-10.1(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

butane;[1-ethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-3H-pyrazol-3-id-5-yl] formate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H]1[C@@H]2N(C1=O)[C@H](C(S2(=O)=O)(C)C)C(=O)O)C3=CC=NC=C3

DOS

IR

Vibrations