Geometry & MOs

Info

ID:

42006

PubChem CID:

8148131

Reduced:

OSN3C22H28 (1)

Stoich.:

ABC3D22E28 (1)

Weight, g/mol:

381.187484

ΔHf, kcal/mol:

1.98

Dipole, Da:

7.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.860023

Charge, e:

 0

Chem-info

IUPAC name:

10-[[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)CC(C)C)[NH2+]CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations