Geometry & MOs

Info

ID:

161190

PubChem CID:

57391007

Reduced:

SN5O8C41H61 (1)

Stoich.:

AB5C8D41E61 (1)

Weight, g/mol:

278.033731

ΔHf, kcal/mol:

-354.57

Dipole, Da:

4.72

IP(EA), eV:

 -8.98(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-5-chloro-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N(CCC=C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

DOS

IR

Vibrations