Geometry & MOs

Info

ID:	447145
PubChem CID:	135280667
Reduced:	N2C4O5H6 (1)
Stoich.:	A2B4C5D6 (1)
Weight, g/mol:	542.256088
ΔH_f, kcal/mol:	-177.62
Dipole, Da:	2.42
IP(EA), eV:	-10.52(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[1-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperidin-4-yl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C1C(N(C(=O)O1)C(=O)NO)O

DOS

IR

Vibrations