Geometry & MOs

Info

ID:	33454
PubChem CID:	7886571
Reduced:	BrO2N3C17H20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	383.112605
ΔH_f, kcal/mol:	-63.61
Dipole, Da:	1.4
IP(EA), eV:	-9.54(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(4-ethylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide

Drug info:

PubChemData

Smile

C1CCCC(CC1)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br

DOS

IR

Vibrations