Geometry & MOs

Info

ID:	415116
PubChem CID:	135088102
Reduced:	ClN2O2C17H21 (1)
Stoich.:	AB2C2D17E21 (1)
Weight, g/mol:	374.210661
ΔH_f, kcal/mol:	-93.07
Dipole, Da:	5.52
IP(EA), eV:	-9.52(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CN([C@@H]1C[C@@H]2CC(=O)NC[C@@H]2C1)C(=O)CC3=CC(=CC=C3)Cl

DOS

IR

Vibrations