Geometry & MOs

Info

ID:

438564

PubChem CID:

135228308

Reduced:

O3N5C21H31 (1)

Stoich.:

A3B5C21D31 (1)

Weight, g/mol:

508.17898

ΔHf, kcal/mol:

-115.92

Dipole, Da:

4.13

IP(EA), eV:

 -8.4(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-2-[15-chloro-9-(propan-2-yloxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole

Drug info:

PubChemData

Smile

CC(C)C(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC

DOS

IR

Vibrations