Molecule

ID:118314

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃
Molecular Mass
255.35804
Exact Mass
255.17354769
Charge
0
InChI
InChI=1S/C16H21N3/c1-18-9-4-7-15(18)16(11-17)19-10-8-13-5-2-3-6-14(13)12-19/h2-7,9,16H,8,10-12,17H2,1H3
InChIKey
RHHWRLQMQJQVOW-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cccn1C)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(C(c2n(ccc2)C)CN)Cc2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8742723
LogD (pH = 7.4)
0.5358355
Log P
2.1653488
Molar Refractivity
79.6759
Polarizability
30.883419
Polar Surface Area
34.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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