Geometry & MOs

Info

ID:	447143
PubChem CID:	135280653
Reduced:	ClON6C31H37 (1)
Stoich.:	ABC6D31E37 (1)
Weight, g/mol:	530.256088
ΔH_f, kcal/mol:	46.34
Dipole, Da:	3.81
IP(EA), eV:	-8.36(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=CN2)C3=NC(=NC=C3Cl)NC4=CC(=CC(=C4)C5CC5)CN6CCN(CC6)C(C)(C)CO

DOS

IR

Vibrations