Geometry & MOs

Info

ID:	121190
PubChem CID:	50758150
Reduced:	NOC11H13 (2)
Stoich.:	ABC11D13 (2)
Weight, g/mol:	395.159354
ΔH_f, kcal/mol:	-65.54
Dipole, Da:	5.51
IP(EA), eV:	-9.04(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CNC(=O)C(C)N2C(=O)CCCC3=CC=CC=C32

DOS

IR

Vibrations