Geometry & MOs

Info

ID:

306621

PubChem CID:

125092654

Reduced:

SCl2N4O7C31H36 (1)

Stoich.:

AB2C4D7E31F36 (1)

Weight, g/mol:

537.12969

ΔHf, kcal/mol:

-181.26

Dipole, Da:

6.45

IP(EA), eV:

 -9.18(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

Drug info:

PubChemData

Smile

CC[C@@H](C)NC(=O)[C@H](CC)N(CC1=CC=C(C=C1)Cl)C(=O)CN(C2=C(C=CC(=C2)Cl)OC)S(=O)(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-]

DOS

IR

Vibrations