Geometry & MOs

Info

ID:	439291
PubChem CID:	135229059
Reduced:	O2N5C16H25 (1)
Stoich.:	A2B5C16D25 (1)
Weight, g/mol:	381.216475
ΔH_f, kcal/mol:	-42.94
Dipole, Da:	6.33
IP(EA), eV:	-9.2(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[2-amino-6-(quinolin-2-ylmethoxy)-4H-1,3-diazepin-5-yl]amino]hexan-1-ol

Drug info:

PubChemData

Smile

CCCC[C@@H](CCO)NC1=NC(=NC=C1OCC2=NC=CN2)C

DOS

IR

Vibrations