Geometry & MOs

Info

ID:

382076

PubChem CID:

134972998

Reduced:

PN2S2O9C47H61 (1)

Stoich.:

AB2C2D9E47F61 (1)

Weight, g/mol:

296.120115

ΔHf, kcal/mol:

-391.14

Dipole, Da:

2.86

IP(EA), eV:

 -8.6(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-methyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

Drug info:

PubChemData

Smile

CC[C@H]1COC(N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC(=CC4=C3OP(OC5=C4C=C(C=C5C6N([C@H](CO6)CC)S(=O)(=O)C7=CC=C(C=C7)C)C(C)(C)C)OC(C)C)C(C)(C)C

DOS

IR

Vibrations