Geometry & MOs

Info

ID:	181403
PubChem CID:	76743326
Reduced:	SN4O6C39H49 (1)
Stoich.:	AB4C6D39E49 (1)
Weight, g/mol:	351.03309
ΔH_f, kcal/mol:	-205.07
Dipole, Da:	7.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.286085
Charge, e:	0

Chem-info

IUPAC name:

[5-[(6-bromoquinazolin-4-yl)amino]pyrazolidin-3-yl]methyl formate

Drug info:

PubChemData

Smile

CCC1=CC([N+](=C2C1=CC3=C(C4=C(C=C5C(=C4)C(=CC(N5CC)(C)C)CS(=O)(=O)O)OC3=C2)C6=NC=CN6CCCCCC(=O)O)CC)(C)C

DOS

IR

Vibrations