Geometry & MOs

Info

ID:

435781

PubChem CID:

135192389

Reduced:

BrClO5N8C29H30 (1)

Stoich.:

ABC5D8E29F30 (1)

Weight, g/mol:

613.192833

ΔHf, kcal/mol:

-91.82

Dipole, Da:

4.25

IP(EA), eV:

 -8.47(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[6-[amino-[(Z)-2-aminoethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=CC=CC(=C2)C3=C(C=NN3C(O)(O)O)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(\N)/Br)N

DOS

IR

Vibrations