Geometry & MOs

Info

ID:

220075

PubChem CID:

85165213

Reduced:

BrClN4O5C30H34 (1)

Stoich.:

ABC4D5E30F34 (1)

Weight, g/mol:

608.16343

ΔHf, kcal/mol:

-140.84

Dipole, Da:

2.57

IP(EA), eV:

 -9.19(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-(pyridin-4-ylamino)propyl]phenyl] (2-bromophenyl)methyl carbonate

Drug info:

PubChemData

Smile

C1CC(CCC1C[NH3+])C(=O)NC(CC2=CC=C(C=C2)OC(=O)OCC3=CC=CC=C3Br)C(=O)NC4=CC=NC=C4.[Cl-]

DOS

IR

Vibrations