Molecule

ID:30982

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O
Molecular Mass
259.34674
Exact Mass
259.16846231
Charge
0
InChI
InChI=1S/C15H21N3O/c19-14(11-17-9-6-16-7-10-17)12-18-8-5-13-3-1-2-4-15(13)18/h1-5,8,14,16,19H,6-7,9-12H2
InChIKey
CCYPWQGZHYYQPS-UHFFFAOYSA-N
Canonic Smiles
OC(Cn1ccc2c1cccc2)CN1CCNCC1
Isomeric Smiles
n1(ccc2c1cccc2)CC(CN1CCNCC1)O
Calculated Properties
JChem
Acid pKa
14.428378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1739893
LogD (pH = 7.4)
-0.81737524
Log P
1.1480651
Molar Refractivity
76.7782
Polarizability
31.328108
Polar Surface Area
40.43
Rotatable Bonds
4
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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