Molecule

ID:3979

General Information
Structure
Molecular Formula
C₉H₁₉NO
Molecular Mass
157.25326
Exact Mass
157.14666423
Charge
0
InChI
InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1
InChIKey
QWDRYURVUDZKSG-VIFPVBQESA-N
Canonic Smiles
OC[C@H](CC1CCCCC1)N
Isomeric Smiles
N[C@H](CO)CC1CCCCC1
Calculated Properties
JChem
Acid pKa
15.127322
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7864177
LogD (pH = 7.4)
-1.1060447
Log P
1.2251045
Molar Refractivity
46.3043
Polarizability
18.725828
Polar Surface Area
46.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.56
LOG S
-1.73
Solubility (Water)
2.96e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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