Molecule

ID:958

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O
Molecular Mass
259.34674
Exact Mass
259.16846231
Charge
0
InChI
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
InChIKey
INDBQLZJXZLFIT-UHFFFAOYSA-N
Canonic Smiles
NCCCC(Nc1cc(OC)cc2c1nccc2)C
Isomeric Smiles
O(c1cc(NC(CCCN)C)c2ncccc2c1)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.96
LogD (pH = 5.5)
-1.40
Log P
1.64
Rotatable Bonds
6
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
10.20
Polar Surface Area
60.17
Polarizability
29.95
Molar Refractivity
78.51
LOG S
-2.31
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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