Geometry & MOs

Info

ID:	219382
PubChem CID:	85148341
Reduced:	N2S2F5O7H11C14 (1)
Stoich.:	A2B2C5D7E11F14 (1)
Weight, g/mol:	478.218935
ΔH_f, kcal/mol:	-444.71
Dipole, Da:	2.93
IP(EA), eV:	-10.6(-2.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoate

Drug info:

PubChemData

Smile

CC1(C(N2C(S1(=O)=O)C(C2=O)NS(=O)(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C(=O)O)C

DOS

IR

Vibrations