Geometry & MOs

Info

ID:	425518
PubChem CID:	135126601
Reduced:	O2F3N6H23C29 (1)
Stoich.:	A2B3C6D23E29 (1)
Weight, g/mol:	206.094294
ΔH_f, kcal/mol:	-35.03
Dipole, Da:	9.24
IP(EA), eV:	-8.65(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(hydroxymethyl)cyclopropyl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=NC=CC(=C2)C(F)(F)F)C#CC3=CC4=C(C=C3)N(C=N4)C5=CN(N=C5)CCOC

DOS

IR

Vibrations