Geometry & MOs

Info

ID:	181646
PubChem CID:	76769023
Reduced:	N3C16H18 (2)
Stoich.:	A3B16C18 (2)
Weight, g/mol:	416.102666
ΔH_f, kcal/mol:	82.41
Dipole, Da:	2.49
IP(EA), eV:	-8.59(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5,6-tris(hydroxymethyl)-2,7-dimethoxyphenanthren-9-yl]prop-2-enoyl chloride

Drug info:

PubChemData

Smile

CCC1CCC(N1)C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N6)C7CCC(N7)CC

DOS

IR

Vibrations