Geometry & MOs

Info

ID:	310745
PubChem CID:	126587039
Reduced:	NOC11H23 (1)
Stoich.:	ABC11D23 (1)
Weight, g/mol:	656.3354
ΔH_f, kcal/mol:	-96.22
Dipole, Da:	4.0
IP(EA), eV:	-9.65(1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[[2-[4-[4-[3-[[2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]propyl]piperazin-1-yl]anilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CCNC(=O)C(C)CC(C)C(C)C

DOS

IR

Vibrations