Geometry & MOs

Info

ID:

170039

PubChem CID:

75186020

Reduced:

ClN4O5H29C30 (1)

Stoich.:

AB4C5D29E30 (1)

Weight, g/mol:

401.177313

ΔHf, kcal/mol:

-87.11

Dipole, Da:

10.57

IP(EA), eV:

 -9.36(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-oxo-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)N(C(=O)N2CC3=CC(=CC=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C(=O)NCC5=CC=CC=C5Cl

DOS

IR

Vibrations