Geometry & MOs

Info

ID:

428203

PubChem CID:

135166504

Reduced:

N3H47C73 (1)

Stoich.:

A3B47C73 (1)

Weight, g/mol:

420.152594

ΔHf, kcal/mol:

328.92

Dipole, Da:

4.27

IP(EA), eV:

 -7.94(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-(trimethyl-lambda4-sulfanyl)pent-4-yn-1-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3N(C4=CC=C(C=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C9=CC1=C(C=C9)C2=CC=CC=C2C11C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3

DOS

IR

Vibrations