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4-chloro-2-[(1S)-1-(pyridin-2-ylamino)ethyl]phenol,Canonical SMILES:

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摘 要: 4-chloro-2-[(1S)-1-(pyridin-2-ylamino)ethyl]phenol,Canonical SMILES: CC(C1=C(C=CC(=C1)Cl)O)NC2=CC=CC=N2,Isomeric SMILES: C[C@@H](C1=C(C=CC(=C1)Cl)O)NC2=CC=CC=N2,InChI: InChI=1/C13H13ClN2O/c1-9(16-13-4-2-3-7-15-13)11-8-10(14)5-6-12(11)17/h2-,9,17H,1H
[Synonyms]

[Structure]
 4-chloro-2-[(1S)-1-(pyridin-2-ylamino)ethyl]phenol,Canonical SMILES:

[ Properties Computed from Structure]
Molecular Weight248.70812 [g/mol]
Molecular FormulaC13H13ClN2O
XLogP3.6
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count6
Exact Mass248.071641
MonoIsotopic Mass248.071641
Topological Polar Surface Area45.2
Heavy Atom Count17
Formal Charge0
Complexity240
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-chloro-2-[(1S)-1-(pyridin-2-ylamino)ethyl]phenol
Canonical SMILES: CC(C1=C(C=CC(=C1)Cl)O)NC2=CC=CC=N2
Isomeric SMILES: C[C@@H](C1=C(C=CC(=C1)Cl)O)NC2=CC=CC=N2
InChI: InChI=1/C13H13ClN2O/c1-9(16-13-4-2-3-7-15-13)11-8-10(14)5-6-12(11)17/h2-
9,17H,1H3,(H,15,16)/t9-/m0/s1/f/h16H

 
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