Geometry & MOs

Info

ID:	425401
PubChem CID:	135126197
Reduced:	BrFSN2O3H12C13 (1)
Stoich.:	ABCD2E3F12G13 (1)
Weight, g/mol:	526.186161
ΔH_f, kcal/mol:	-126.67
Dipole, Da:	5.94
IP(EA), eV:	-9.94(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

C1[C@@H]2CSC(=N[C@@]2(CO1)C3=C(C=CC(=C3)Br)F)NC(=O)O

DOS

IR

Vibrations