Geometry & MOs

Info

ID:	31245
PubChem CID:	855337
Reduced:	FON4H15C20 (1)
Stoich.:	ABC4D15E20 (1)
Weight, g/mol:	317.047027
ΔH_f, kcal/mol:	70.86
Dipole, Da:	4.69
IP(EA), eV:	-8.25(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(7-methyl-12,14-dioxa-2,4,5-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),3,5,7,9,11(15)-hexaen-3-yl)sulfanyl]acetic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(NN=C(N=C2C=C1)C3=CN=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations