Geometry & MOs

Info

ID:

428157

PubChem CID:

135166301

Reduced:

SN2H42C67 (1)

Stoich.:

AB2C42D67 (1)

Weight, g/mol:

580.241409

ΔHf, kcal/mol:

300.3

Dipole, Da:

2.27

IP(EA), eV:

 -8.05(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2,2-dimethyl-7-(trimethyl-lambda4-sulfanyl)hept-6-ynoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3N(C4=CC=C(C=C4)C5=CC6=C(C=C5)SC7=CC=CC=C76)C8=CC=CC9=C8C1=CC=CC=C1C91C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3

DOS

IR

Vibrations