Geometry & MOs

Info

ID:	321861
PubChem CID:	126667090
Reduced:	F2O2N7C23H25 (1)
Stoich.:	A2B2C7D23E25 (1)
Weight, g/mol:	495.219429
ΔH_f, kcal/mol:	-34.28
Dipole, Da:	4.23
IP(EA), eV:	-8.26(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-N-[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]-4-(difluoromethoxy)-6-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzene-1,3-diamine

Drug info:

PubChemData

Smile

CN(C)CCN(C)C1=CC(=C(C=C1N)NC2=NC=CC(=N2)C3=NOC4=CC=CC=C43)OC(F)F

DOS

IR

Vibrations