Geometry & MOs

Info

ID:

179659

PubChem CID:

76518282

Reduced:

SN2O5C24H31 (1)

Stoich.:

AB2C5D24E31 (1)

Weight, g/mol:

682.299592

ΔHf, kcal/mol:

-159.79

Dipole, Da:

13.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.970790

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;N-prop-2-enylprop-2-en-1-amine

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(=O)OC2CC[N+](C2)(C)CC(=O)C3=CC=CS3

DOS

IR

Vibrations