Geometry & MOs

Info

ID:

325466

PubChem CID:

126683424

Reduced:

OCl2N4C21H28 (1)

Stoich.:

AB2C4D21E28 (1)

Weight, g/mol:

581.444409

ΔHf, kcal/mol:

1.05

Dipole, Da:

5.26

IP(EA), eV:

 -8.84(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (E,4S)-4-[3-[(4aS,5Z,6S,8aR)-4a,6,9,9-tetramethyl-5-(2-oxopropylidene)-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-6-yl]-3-methylbutyl]-4,7,7-trimethyldec-2-enoate

Drug info:

PubChemData

Smile

CC1CCCN(C1)C(CNC(=O)C2=C(C(=CC=C2)Cl)Cl)/C(=C/N=C(C)N=C)/C

DOS

IR

Vibrations