Geometry & MOs

Info

ID:	218040
PubChem CID:	85088780
Reduced:	N5O6C19H30 (1)
Stoich.:	A5B6C19D30 (1)
Weight, g/mol:	423.067111
ΔH_f, kcal/mol:	-231.5
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763010
Charge, e:	0

Chem-info

IUPAC name:

2-[4-methylsulfonyl-5-[(5-oxo-3,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

Drug info:

PubChemData

Smile

CCCCN1C2=[N+](C=NC2C(=O)N(C1=O)CCCC)C3C(C(C(O3)C(=O)NC)O)O

DOS

IR

Vibrations