Molecule

ID:31111

General Information
Structure
Molecular Formula
C₁₃H₂₀N₂O
Molecular Mass
220.3107
Exact Mass
220.15756327
Charge
0
InChI
InChI=1S/C13H20N2O/c1-16-12-6-4-5-11(9-12)13(10-14)15-7-2-3-8-15/h4-6,9,13H,2-3,7-8,10,14H2,1H3
InChIKey
SNAJCUMTTLXNCP-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cccc(c1)OC)N1CCCC1
Isomeric Smiles
N1(C(c2cc(OC)ccc2)CN)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.718888
LogD (pH = 7.4)
-0.4345869
Log P
1.425552
Molar Refractivity
66.2249
Polarizability
26.233438
Polar Surface Area
38.49
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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