Molecule

ID:90758

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO
Molecular Mass
113.15764
Exact Mass
113.08406398
Charge
0
InChI
InChI=1S/C6H11NO/c8-3-6-4-1-7-2-5(4)6/h4-8H,1-3H2/t4-,5+,6-
InChIKey
YGYOQZPGFXHQMW-FPFOFBBKSA-N
Canonic Smiles
OC[C@@H]1[C@H]2[C@@H]1CNC2
Isomeric Smiles
N1C[C@@H]2[C@@H]([C@@H]2C1)CO
Calculated Properties
JChem
Acid pKa
15.448525
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-4.2757363
LogD (pH = 7.4)
-4.0675154
Log P
-1.0371357
Molar Refractivity
31.1747
Polarizability
12.470543
Polar Surface Area
32.26
Rotatable Bonds
1
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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