Geometry & MOs

Info

ID:	297547
PubChem CID:	117620962
Reduced:	SN9O17C59H87 (1)
Stoich.:	AB9C17D59E87 (1)
Weight, g/mol:	351.02702
ΔH_f, kcal/mol:	-706.96
Dipole, Da:	9.38
IP(EA), eV:	-9.05(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylbenzamide

Drug info:

Smile

CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC4=CC(=C(C=C4)O[C@H]5C([C@H]([C@@H](C(O5)C(=O)O)O)O)O)NC(=O)CCC(=O)NN

DOS

IR

Vibrations