Geometry & MOs

Info

ID:	132643
PubChem CID:	51391212
Reduced:	BrOSN4C18H21 (1)
Stoich.:	ABCD4E18F21 (1)
Weight, g/mol:	360.096872
ΔH_f, kcal/mol:	17.98
Dipole, Da:	4.15
IP(EA), eV:	-9.18(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(13R)-4-[1-(difluoromethyl)pyrazol-3-yl]-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C[C@@H](C)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)C)Br

DOS

IR

Vibrations