Geometry & MOs

Info

ID:	439804
PubChem CID:	135229631
Reduced:	NOH47C73 (1)
Stoich.:	ABC47D73 (1)
Weight, g/mol:	234.1209
ΔH_f, kcal/mol:	265.57
Dipole, Da:	2.1
IP(EA), eV:	-7.93(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(chloromethyl)-3-methylcycloheptyl]propane-2-thiol

Drug info:

Smile

CC1(C2=C(C=C(C=C2)N(C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=C(C8=CC=CC=C8C=C7)OC9=C6C=CC2=CC=CC=C29)C2=CC=CC3=C2C2=CC=CC=C2C32C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C21)C

DOS

IR

Vibrations