Geometry & MOs

Info

ID:	227318
PubChem CID:	87561223
Reduced:	CaClPS2N5O5H21C25 (1)
Stoich.:	ABCD2E5F5G21H25 (1)
Weight, g/mol:	294.111676
ΔH_f, kcal/mol:	-121.48
Dipole, Da:	10.55
IP(EA), eV:	-7.38(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]isoindole-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2[N-]C(=CS2)CSC3C(=C(C(=C=[N-])C(=N3)N)C4=CC=C(C=C4)OCCOP(=O)(O)O)C#N)Cl.[Ca+2]

DOS

IR

Vibrations