Geometry & MOs

Info

ID:	156438
PubChem CID:	56370606
Reduced:	N3O3C24H31 (1)
Stoich.:	A3B3C24D31 (1)
Weight, g/mol:	496.250812
ΔH_f, kcal/mol:	-87.21
Dipole, Da:	2.63
IP(EA), eV:	-8.82(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methyl-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pentan-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)NCC(=O)N2CCCN(CC2)CCCC3=CC=CC=C3

DOS

IR

Vibrations