Geometry & MOs

Info

ID:	297995
PubChem CID:	117645097
Reduced:	ClO2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	595.221303
ΔH_f, kcal/mol:	-4.36
Dipole, Da:	7.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758377
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid

Drug info:

PubChemData

Smile

CN(C)C1C2=[N+](C(CC2)C3=CN=C(C=C3)Cl)C(=O)C(=C1O)C4=CC=CC=C4

DOS

IR

Vibrations