Molecule

ID:51186

General Information
Structure
Molecular Formula
C₁₄H₂₂N₂O₂
Molecular Mass
250.33668
Exact Mass
250.16812795
Charge
0
InChI
InChI=1S/C12H18N2.C2H4O2/c1-14(2)11-7-5-10(6-8-11)12-4-3-9-13-12;1-2(3)4/h5-8,12-13H,3-4,9H2,1-2H3;1H3,(H,3,4)
InChIKey
RQSHXMBINSLCQA-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)C1CCCN1)C.CC(=O)O
Isomeric Smiles
N1C(c2ccc(N(C)C)cc2)CCC1.C(=O)(O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1692114
LogD (pH = 7.4)
-0.90710384
Log P
2.1052032
Molar Refractivity
60.9458
Polarizability
23.346685
Polar Surface Area
15.27
Rotatable Bonds
2
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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