Molecule

ID:13498

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O
Molecular Mass
180.24684
Exact Mass
180.12626314
Charge
0
InChI
InChI=1S/C10H16N2O/c1-9(12-5-2-8-13)10-3-6-11-7-4-10/h3-4,6-7,9,12-13H,2,5,8H2,1H3
InChIKey
FDCRRSIBJZPFKU-UHFFFAOYSA-N
Canonic Smiles
OCCCNC(c1ccncc1)C
Isomeric Smiles
n1ccc(cc1)C(NCCCO)C
Calculated Properties
JChem
Acid pKa
15.933809
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0049963
LogD (pH = 7.4)
-1.6632206
Log P
0.10035497
Molar Refractivity
52.7256
Polarizability
20.779657
Polar Surface Area
45.15
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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