Geometry & MOs

Info

ID:

12076

PubChem CID:

129760

Reduced:

Cl2S2F3N6O12C23H32 (1)

Stoich.:

A2B2C3D6E12F23G32 (1)

Weight, g/mol:

776.092703

ΔHf, kcal/mol:

-695.51

Dipole, Da:

9.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755221

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]-(1,2-dichloro-3,3,3-trifluoroprop-1-enyl)-lambda4-sulfanyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C(CC(=O)N[C@@H](CSS(C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C(C(F)(F)F)Cl)Cl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

DOS

IR

Vibrations