Geometry & MOs

Info

ID:	81967
PubChem CID:	49855416
Reduced:	O2N6C31H32 (1)
Stoich.:	A2B6C31D32 (1)
Weight, g/mol:	502.188402
ΔH_f, kcal/mol:	15.45
Dipole, Da:	8.35
IP(EA), eV:	-8.28(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(7-chloro-3-methyl-4-oxo-1,2,3-benzotriazin-6-yl)methyl-(3-methylbut-2-enyl)amino]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C=C(C=C2)CN(CC=C(C)C)C3=CC=C(C=C3)C(=O)NCC4=NC5=CC=CC=C5N4)C(=O)N1C

DOS

IR

Vibrations