Geometry & MOs

Info

ID:

180121

PubChem CID:

76582523

Reduced:

S2N6O12C37H50 (1)

Stoich.:

A2B6C12D37E50 (1)

Weight, g/mol:

782.240384

ΔHf, kcal/mol:

-495.77

Dipole, Da:

6.06

IP(EA), eV:

 -8.79(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[2-[(5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(4-nitrobenzoyl)piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CSC(C2C(=O)NC(CC3=CC=C(C=C3)OC(=O)N4CCN(CC4)C(=O)C(CCCCNC(=O)OC)NC(=O)OC)C(=O)O)(C)C

DOS

IR

Vibrations