Molecule

ID:119584

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/t8-,9-/m0/s1
InChIKey
HOSHJSFGXZIFCZ-IUCAKERBSA-N
Canonic Smiles
OC[C@@H]([C@H](c1ccc(cc1)N)O)N
Isomeric Smiles
[C@H](c1ccc(N)cc1)([C@@H](N)CO)O
Calculated Properties
JChem
Acid pKa
13.882782
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-3.8871994
LogD (pH = 7.4)
-2.4841905
Log P
-0.9905816
Molar Refractivity
51.1568
Polarizability
19.753963
Polar Surface Area
92.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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