Geometry & MOs

Info

ID:	444804
PubChem CID:	135263621
Reduced:	BrS2N6O8C52H59 (1)
Stoich.:	AB2C6D8E52F59 (1)
Weight, g/mol:	187.078265
ΔH_f, kcal/mol:	-207.14
Dipole, Da:	9.58
IP(EA), eV:	-8.66(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dideuterio-[3-[dideuterio(hydroxy)methyl]-5-nitrophenyl]methanol

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCOC5=CC=C(C=C5)OC6=C(SC7=C6C=CC(=C7)O)C8=CC=C(C=C8)Br)O

DOS

IR

Vibrations