Molecule

ID:40825

General Information
Structure
Molecular Formula
C₂₁H₂₁N₃
Molecular Mass
315.41154
Exact Mass
315.17354769
Charge
0
InChI
InChI=1S/C21H21N3/c1-2-3-14-24-20(17-12-8-5-9-13-17)19(18(15-22)21(24)23)16-10-6-4-7-11-16/h4-13H,2-3,14,23H2,1H3
InChIKey
XMTBXTLDFXEMPG-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(N)c(c(c1c1ccccc1)c1ccccc1)C#N
Isomeric Smiles
c1(c(n(c(c1c1ccccc1)c1ccccc1)CCCC)N)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.931612
LogD (pH = 7.4)
4.931618
Log P
4.931618
Molar Refractivity
99.4123
Polarizability
40.38427
Polar Surface Area
54.74
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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