Molecule

ID:5778

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₆
Molecular Mass
295.28788
Exact Mass
295.10558727
Charge
0
InChI
InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
YLTDNVVQKRHCJP-RKQHYHRCSA-N
Canonic Smiles
OC[C@H]1O[C@]2(ON=C(C2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1ccccc1C1=NO[C@@]2(C1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Calculated Properties
JChem
Acid pKa
12.047233
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.32661813
LogD (pH = 7.4)
-0.32303536
Log P
-0.32297957
Molar Refractivity
70.6748
Polarizability
28.30524
Polar Surface Area
111.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.7
LOG S
-1.51
Solubility (Water)
9.04e+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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