Molecule

ID:2575

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11+,12-,13+/m1/s1
InChIKey
DLVNFMROYKHANV-XQHKEYJVSA-N
Canonic Smiles
OC[C@@H]1[C@H](O)[C@@H](O)[C@@H](c2n1cc(n2)c1ccccc1)O
Isomeric Smiles
OC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)c2nc(cn12)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.32457
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.47566226
LogD (pH = 7.4)
-0.43379697
Log P
-0.43322924
Molar Refractivity
70.4804
Polarizability
28.972525
Polar Surface Area
98.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.01
LOG S
-1.45
Solubility (Water)
9.89e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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