Geometry & MOs

Info

ID:	33782
PubChem CID:	7888090
Reduced:	FOS2N3H18C19 (1)
Stoich.:	ABC2D3E18F19 (1)
Weight, g/mol:	412.102768
ΔH_f, kcal/mol:	-26.55
Dipole, Da:	4.25
IP(EA), eV:	-8.8(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanoyl]amino]benzamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C3=C(S2)CCC3)C(=N1)S[C@H](C)C(=O)NC4=CC=C(C=C4)F

DOS

IR

Vibrations