Geometry & MOs

Info

ID:

313366

PubChem CID:

126614124

Reduced:

N2C16H29 (1)

Stoich.:

A2B16C29 (1)

Weight, g/mol:

822.213602

ΔHf, kcal/mol:

-15.41

Dipole, Da:

3.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.968558

Charge, e:

 0

Chem-info

IUPAC name:

2,2,2-trichloroethyl 1-[2-[[2-[[(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]diazinane-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)CCC(C)(C)C1=CC=[N+](C=C1)CCN

DOS

IR

Vibrations