Geometry & MOs

Info

ID:

162225

PubChem CID:

57393987

Reduced:

SN3O9C32H45 (1)

Stoich.:

AB3C9D32E45 (1)

Weight, g/mol:

310.133572

ΔHf, kcal/mol:

-376.06

Dipole, Da:

5.78

IP(EA), eV:

 -9.35(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloroethyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@H]3[C@@H](C2)OC[C@@H]3OC(=O)N(C)C)O)S(=O)(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations