Geometry & MOs

Info

ID:

414997

PubChem CID:

135087977

Reduced:

ClO2N4C18H19 (1)

Stoich.:

AB2C4D18E19 (1)

Weight, g/mol:

628.250161

ΔHf, kcal/mol:

-25.59

Dipole, Da:

3.3

IP(EA), eV:

 -9.67(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[(4-methylsulfonylphenyl)methyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N2CCCN(CC2)C(=O)C3=NC=CN=C3)Cl

DOS

IR

Vibrations