Molecule

ID:5223

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₉NO₃
Molecular Mass
271.39566
Exact Mass
271.21474379
Charge
0
InChI
InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKey
SRFUYEFGHOTBHV-IHRRRGAJSA-N
Canonic Smiles
N[C@H]([C@H](C[C@H](C(=O)O)C(C)C)O)CC1CCCCC1
Isomeric Smiles
C(=O)([C@H](C(C)C)C[C@@H]([C@@H](N)CC1CCCCC1)O)O
Calculated Properties
JChem
Acid pKa
4.5164104
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.26551643
LogD (pH = 7.4)
0.29902065
Log P
0.2991367
Molar Refractivity
75.2376
Polarizability
30.286863
Polar Surface Area
83.55
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.11
LOG S
-2.84
Solubility (Water)
3.89e-01 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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