Geometry & MOs

Info

ID:	177986
PubChem CID:	76260521
Reduced:	O2N3C12H18 (2)
Stoich.:	A2B3C12D18 (2)
Weight, g/mol:	454.149718
ΔH_f, kcal/mol:	-167.8
Dipole, Da:	4.39
IP(EA), eV:	-8.73(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-10-yl)methylsulfanyl]-N-(3-pyrrolidin-1-ylphenyl)propanamide

Drug info:

PubChemData

Smile

CCCCCN1C2C(N=C1CCC(=O)NC3=CN(C(=O)C=C3)CC)N(C(=O)NC2=O)CCCC

DOS

IR

Vibrations