Geometry & MOs

Info

ID:	28785
PubChem CID:	829612
Reduced:	ClN2O2H13C16 (1)
Stoich.:	AB2C2D13E16 (1)
Weight, g/mol:	305.063426
ΔH_f, kcal/mol:	11.8
Dipole, Da:	4.17
IP(EA), eV:	-8.9(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4R)-2,6-diamino-5-cyano-4-(4-fluorophenyl)-4H-thiopyran-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC2=NN=C(O2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations