Geometry & MOs

Info

ID:	394703
PubChem CID:	135023576
Reduced:	OH13C30 (2)
Stoich.:	AB13C30 (2)
Weight, g/mol:	253.146664
ΔH_f, kcal/mol:	424.3
Dipole, Da:	5.37
IP(EA), eV:	-8.18(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylphenyl)-3,4-dihydro-1H-isochromen-1-amine

Drug info:

Smile

COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C=C%10CC%11=C%12C%10=C%10C1=C8C5=C1C%10=C5C%12=C8C(=C%11)C=C%10CC%11=CC(=C%12C2=C6C(=C7C=C9)C=C%12)C3=C2C%11=C%10C8=C5C2=C41)C1=CC=CC=C1

DOS

IR

Vibrations