Geometry & MOs

Info

ID:

435755

PubChem CID:

135192345

Reduced:

ClO3N10C29H29 (1)

Stoich.:

AB3C10D29E29 (1)

Weight, g/mol:

590.226913

ΔHf, kcal/mol:

54.64

Dipole, Da:

4.16

IP(EA), eV:

 -8.96(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N'-diamino-N-[4-chloro-2-[1-[(9R,13S)-3-(2-hydroxyethyl)-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]methanimidamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CCO)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=NN=N6

DOS

IR

Vibrations