Geometry & MOs

Info

ID:	307324
PubChem CID:	125299589
Reduced:	N3O5C26H33 (1)
Stoich.:	A3B5C26D33 (1)
Weight, g/mol:	311.17461
ΔH_f, kcal/mol:	-150.24
Dipole, Da:	6.21
IP(EA), eV:	-9.0(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5aS)-7-methyl-3-(2-piperazin-1-ylethyl)-5aH-pyrimido[5,4-b]indol-4-one

Drug info:

PubChemData

Smile

CCN(CC)CCN1[C@@H](C(=C(C2=C(C(=N[C@@H]2C)C(=O)OC)C)O)C(=O)C1=O)C3=CC=C(C=C3)C

DOS

IR

Vibrations