Geometry & MOs

Info

ID:	85205
PubChem CID:	49872329
Reduced:	PSN8O11C32H49 (1)
Stoich.:	ABC8D11E32F49 (1)
Weight, g/mol:	379.225977
ΔH_f, kcal/mol:	-544.24
Dipole, Da:	11.46
IP(EA), eV:	-9.18(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-adamantyl)-N-(4-oxo-2-propan-2-ylquinazolin-3-yl)acetamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)C)OP(=O)(O)OCCC3=CC=CS3

DOS

IR

Vibrations