Geometry & MOs

Info

ID:	163842
PubChem CID:	74380535
Reduced:	ON4C11H16 (2)
Stoich.:	AB4C11D16 (2)
Weight, g/mol:	523.338322
ΔH_f, kcal/mol:	-13.16
Dipole, Da:	7.83
IP(EA), eV:	-8.24(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-amino-3-[4-(4-cyclohexylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-6-methoxy-2,3,4,4a,5,6,8,8a-octahydro-1H-quinazolin-7-one

Drug info:

PubChemData

Smile

C1CCN(C1)CCOC2=CC=C(C=C2)NC3=NN(C(=N3)N)C4C5CCC(=O)NC5CCN4

DOS

IR

Vibrations