Geometry & MOs

Info

ID:	308517
PubChem CID:	125333354
Reduced:	NCl2S2O4C23H23 (1)
Stoich.:	AB2C2D4E23F23 (1)
Weight, g/mol:	299.163377
ΔH_f, kcal/mol:	-104.5
Dipole, Da:	6.11
IP(EA), eV:	-8.82(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methyl-3-(3-propan-2-yloxypropyl)-2H-pyrimido[5,4-b]indol-4-one

Drug info:

PubChemData

Smile

CC1([C@@H]([C@H]1C(=O)OC2=CC=C(C=C2)/C=C/3\C(=O)N(C(=S)S3)C[C@@H]4CCCO4)C=C(Cl)Cl)C

DOS

IR

Vibrations