Geometry & MOs

Info

ID:	44371
PubChem CID:	10503250
Reduced:	N4O5C23H28 (1)
Stoich.:	A4B5C23D28 (1)
Weight, g/mol:	440.196074
ΔH_f, kcal/mol:	-93.27
Dipole, Da:	4.75
IP(EA), eV:	-9.33(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COCC2=CC=CC=C2)N=[N+]=[N-])OCC3=CC=CC=C3

DOS

IR

Vibrations