Geometry & MOs

Info

ID:	40218
PubChem CID:	8143766
Reduced:	SN4C16H21 (1)
Stoich.:	AB4C16D21 (1)
Weight, g/mol:	410.231791
ΔH_f, kcal/mol:	109.15
Dipole, Da:	4.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822717
Charge, e:	0

Chem-info

IUPAC name:

N'-[(Z)-[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-N-(4-methylphenyl)oxamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3CC3)C4=CC=CC=C4

DOS

IR

Vibrations