Molecule

ID:28459

General Information
Structure
Molecular Formula
C₁₇H₁₈N₂
Molecular Mass
250.33822
Exact Mass
250.14699859
Charge
0
InChI
InChI=1S/C17H18N2/c1-2-4-14(5-3-1)8-10-18-13-15-6-7-16-9-11-19-17(16)12-15/h1-7,9,11-12,18-19H,8,10,13H2
InChIKey
RKUUFEZQKGWYJD-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CCNCc1ccc2c(c1)[nH]cc2
Isomeric Smiles
c12[nH]ccc1ccc(c2)CNCCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.347239
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.4306989
LogD (pH = 7.4)
1.2152406
Log P
3.643491
Molar Refractivity
79.7601
Polarizability
32.26515
Polar Surface Area
27.82
Rotatable Bonds
5
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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