Geometry & MOs

Info

ID:	54421
PubChem CID:	17385821
Reduced:	ClN3O6H14C16 (1)
Stoich.:	AB3C6D14E16 (1)
Weight, g/mol:	361.162412
ΔH_f, kcal/mol:	-94.15
Dipole, Da:	6.73
IP(EA), eV:	-8.89(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[2-(1-adamantyl)acetyl]amino]-3-(2-fluorophenyl)thiourea

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCC(=O)NNC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

DOS

IR

Vibrations