Geometry & MOs

Info

ID:

328967

PubChem CID:

126729697

Reduced:

NOC19H23 (1)

Stoich.:

ABC19D23 (1)

Weight, g/mol:

461.217538

ΔHf, kcal/mol:

-13.21

Dipole, Da:

5.57

IP(EA), eV:

 -8.48(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

Drug info:

PubChemData

Smile

CCC(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)NCC

DOS

IR

Vibrations