Geometry & MOs

Info

ID:	321081
PubChem CID:	126664649
Reduced:	ClFSN4O6C30H38 (1)
Stoich.:	ABCD4E6F30G38 (1)
Weight, g/mol:	376.164774
ΔH_f, kcal/mol:	-246.16
Dipole, Da:	4.47
IP(EA), eV:	-9.17(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R)-2-[[5-cyano-6-(1H-indol-2-yl)pyrazin-2-yl]amino]cyclohexyl]carbamic acid

Drug info:

PubChemData

Smile

C1CC2CN(C(CN2)CCC3=C(C=CC=C3F)NC(=O)[C@H]([C@H](C4CCOCC4)C5=CC=C(C=C5)Cl)NC(=O)O)S(=O)(=O)C1

DOS

IR

Vibrations