Molecule

ID:35767

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₃
Molecular Mass
310.34712
Exact Mass
310.13174245
Charge
0
InChI
InChI=1S/C18H18N2O3/c21-17-16-13(10-20(17)11-6-2-1-3-7-11)15(18(22)23)12-8-4-5-9-14(12)19-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,22,23)
InChIKey
DCDIZGXMRFKFFU-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2c1nc1ccccc1c2C(=O)O)C1CCCCC1
Isomeric Smiles
c12c(c(c3c(n2)cccc3)C(=O)O)CN(C1=O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.5135987
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0442215
LogD (pH = 7.4)
-0.34845734
Log P
3.022824
Molar Refractivity
85.3041
Polarizability
33.541363
Polar Surface Area
70.5
Rotatable Bonds
2
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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