Geometry & MOs

Info

ID:

80311

PubChem CID:

49833987

Reduced:

O2N7H29C31 (1)

Stoich.:

A2B7C29D31 (1)

Weight, g/mol:

668.161793

ΔHf, kcal/mol:

90.86

Dipole, Da:

7.08

IP(EA), eV:

 -8.07(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(2-methylpropyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2,5-dihydropyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CCN1C=C(C(=N1)C2=CC3=C(C=C2)N=C(N3)CC4=CC=CC=C4OC)C5=NC(=NC=C5)NC6=CC=CC=C6OC

DOS

IR

Vibrations