Molecule

ID:28587

General Information
Structure
Molecular Formula
C₉H₁₇NO
Molecular Mass
155.23738
Exact Mass
155.13101417
Charge
0
InChI
InChI=1S/C9H17NO/c1-2-7-10-8-5-3-4-6-9(8)11/h2,8-11H,1,3-7H2/t8-,9-/m1/s1
InChIKey
OTIPKNWIQIQHLA-RKDXNWHRSA-N
Canonic Smiles
C=CCN[C@@H]1CCCC[C@H]1O
Isomeric Smiles
C(=C)CN[C@H]1[C@H](O)CCCC1
Calculated Properties
JChem
Acid pKa
14.603997
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9108993
LogD (pH = 7.4)
-0.8196282
Log P
1.2627382
Molar Refractivity
46.2318
Polarizability
18.487627
Polar Surface Area
32.26
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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