Geometry & MOs

Info

ID:

324837

PubChem CID:

126678448

Reduced:

NSO4C18H19 (1)

Stoich.:

ABC4D18E19 (1)

Weight, g/mol:

684.16828

ΔHf, kcal/mol:

-123.49

Dipole, Da:

4.42

IP(EA), eV:

 -9.01(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CCS(=O)(=O)C3=C2C=C(C=C3)C(=O)OC

DOS

IR

Vibrations