Geometry & MOs

Info

ID:

225703

PubChem CID:

87225376

Reduced:

SN7O11C30H33 (1)

Stoich.:

AB7C11D30E33 (1)

Weight, g/mol:

491.147265

ΔHf, kcal/mol:

-380.58

Dipole, Da:

10.28

IP(EA), eV:

 -8.82(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[(5Z)-5-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-3-(cyanomethyl)-6-oxocyclohexa-1,3-dien-1-yl]-4-hydroxyphenyl]methylurea;hydrochloride

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C(=N)N)N/C(=C\3/C=C(C=C(C3=O)C4=C(C=CC(=C4)S(=O)(=O)N)O)CC(=O)NCC(=O)NC5C(C(C(OC5O)CO)O)O)/N2

DOS

IR

Vibrations