Geometry & MOs

Info

ID:	46636
PubChem CID:	10525814
Reduced:	ClSN5C21H24 (1)
Stoich.:	ABC5D21E24 (1)
Weight, g/mol:	414.19032
ΔH_f, kcal/mol:	81.6
Dipole, Da:	6.02
IP(EA), eV:	-8.21(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,13S)-3-(1H-indol-3-ylmethyl)-3-methyl-2,5,7-trioxo-1,4,8-triazacyclotridecane-13-carboxylic acid

Drug info:

PubChemData

Smile

C1CCN(CC1)CCNCCN2C3=C4C(=C(C=C3)Cl)SC5=C(C4=N2)C=CC=N5

DOS

IR

Vibrations