Geometry & MOs

Info

ID:

414647

PubChem CID:

135087606

Reduced:

NSO4C20H25 (1)

Stoich.:

ABC4D20E25 (1)

Weight, g/mol:

505.196134

ΔHf, kcal/mol:

-135.92

Dipole, Da:

5.17

IP(EA), eV:

 -9.39(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,8S)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(S1)C(=O)N2CCC[C@@]3([C@@H]2CCOC3)C4=CCOCC4

DOS

IR

Vibrations