Geometry & MOs

Info

ID:

136072

PubChem CID:

51974862

Reduced:

BrN2O3H18C20 (1)

Stoich.:

AB2C3D18E20 (1)

Weight, g/mol:

380.106888

ΔHf, kcal/mol:

5.65

Dipole, Da:

27.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.953459

Charge, e:

 -1

Chem-info

IUPAC name:

(2S)-4-methylsulfanyl-2-[(2-pyridin-2-ylquinoline-4-carbonyl)amino]butanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)CCN2C=CC3=C2C=CC=C3Br

DOS

IR

Vibrations