Geometry & MOs

Info

ID:	34625
PubChem CID:	7978748
Reduced:	ClN4O5C19H23 (1)
Stoich.:	AB4C5D19E23 (1)
Weight, g/mol:	429.208613
ΔH_f, kcal/mol:	-119.03
Dipole, Da:	2.14
IP(EA), eV:	-9.24(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[(adamantane-1-carbonylamino)carbamoyl]phenyl]sulfanyl-N-propan-2-ylacetamide

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)OCC(=O)NC2=C(C=C(C(=C2)C)C)[N+](=O)[O-])Cl

DOS

IR

Vibrations