Molecule

ID:21045

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO
Molecular Mass
205.29606
Exact Mass
205.14666423
Charge
0
InChI
InChI=1S/C13H19NO/c1-9-6-10(2)11(3)13(7-9)15-12-4-5-14-8-12/h6-7,12,14H,4-5,8H2,1-3H3
InChIKey
KGIUAQLBDYDCMJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CCNC2)c(c(c1)C)C
Isomeric Smiles
c1(c(c(cc(c1)C)C)C)OC1CCNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29129863
LogD (pH = 7.4)
0.18210043
Log P
2.9396372
Molar Refractivity
62.9358
Polarizability
24.478748
Polar Surface Area
21.26
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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