Geometry & MOs

Info

ID:	38277
PubChem CID:	8028945
Reduced:	N3O4C18H22 (1)
Stoich.:	A3B4C18D22 (1)
Weight, g/mol:	406.095844
ΔH_f, kcal/mol:	-136.39
Dipole, Da:	7.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.038603
Charge, e:	1

Chem-info

IUPAC name:

(5S)-4-amino-5-(2-chlorophenyl)-3-(furan-2-ylmethyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCOC)[C@@]3([NH2+]1)C4=CC=CC(=C4NC3=O)C

DOS

IR

Vibrations