Geometry & MOs

Info

ID:

436036

PubChem CID:

135193458

Reduced:

SN3O5C23H36 (1)

Stoich.:

AB3C5D23E36 (1)

Weight, g/mol:

558.2341

ΔHf, kcal/mol:

-231.99

Dipole, Da:

6.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.842397

Charge, e:

 0

Chem-info

IUPAC name:

[10-(hydroxymethyl)-3-(2,2,18-trimethyl-2lambda4-thia-6,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3,5,9,11,14,19-heptaen-12-yl)anthracen-9-yl]methanol

Drug info:

PubChemData

Smile

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)CC(=O)NCCCNC(=O)C(C)C)CCCS(=O)(=O)O

DOS

IR

Vibrations