Geometry & MOs

Info

ID:	433427
PubChem CID:	135173564
Reduced:	S2F3O8N10C53H59 (1)
Stoich.:	A2B3C8D10E53F59 (1)
Weight, g/mol:	339.150429
ΔH_f, kcal/mol:	-288.14
Dipole, Da:	6.44
IP(EA), eV:	-8.36(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(dimethylcarbamoyl)cyclohexyl]methyl 4-methylbenzenesulfonate

Drug info:

Smile

CC(C)[C@@H](C1=CC(=NO1)OCCN2CCN(CC2)C3=CC=C(C=C3)C4=CC5=C(NC=C5C(=O)C6=C(C=CC(=C6F)NS(=O)(=O)N7CC[C@H](C7)F)F)N=C4)C(=O)N8C[C@@H](C[C@H]8C(=O)NCC9=CC=C(C=C9)/C(=C(\C)/N)/S)O

DOS

IR

Vibrations