Geometry & MOs

Info

ID:	425432
PubChem CID:	135126308
Reduced:	BrFSN2O2C12H16 (1)
Stoich.:	ABCD2E2F12G16 (1)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	-80.81
Dipole, Da:	5.38
IP(EA), eV:	-9.48(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-(2-hydroxypropyl)phenyl]methyl]-3,4-dimethylcinnoline-6-carboxamide

Drug info:

PubChemData

Smile

C[C@@](C1=C(C=CC(=C1)Br)F)(C2(CC2)S(=O)(=O)NC)N

DOS

IR

Vibrations