Molecule

ID:52745

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉NO
Molecular Mass
157.25326
Exact Mass
157.14666423
Charge
0
InChI
InChI=1S/C9H19NO/c1-8(2)4-3-5-9(11,6-8)7-10/h11H,3-7,10H2,1-2H3
InChIKey
MLZLVMCHKUSCQC-UHFFFAOYSA-N
Canonic Smiles
NCC1(O)CCCC(C1)(C)C
Isomeric Smiles
C1C(CCCC1(CN)O)(C)C
Calculated Properties
JChem
Acid pKa
14.412529
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0059073
LogD (pH = 7.4)
-1.1830624
Log P
0.99454457
Molar Refractivity
46.1386
Polarizability
18.725828
Polar Surface Area
46.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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