Geometry & MOs

Info

ID:	127921
PubChem CID:	51023009
Reduced:	NO2C19H27 (1)
Stoich.:	AB2C19D27 (1)
Weight, g/mol:	264.118401
ΔH_f, kcal/mol:	-91.44
Dipole, Da:	3.35
IP(EA), eV:	-8.69(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[(1S,4R)-7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]sulfanyl]prop-2-ynoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OCCNC(=O)C[C@H]2C[C@@H]3CC[C@H]2C3)C

DOS

IR

Vibrations