Molecule

ID:132885

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₅
Molecular Mass
204.18058
Exact Mass
204.07462149
Charge
0
InChI
InChI=1S/C7H10N2O4.H2O/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H2
InChIKey
HFISYNCCKQHIAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c(C)onc1O)N.O
Isomeric Smiles
Cc1c(c(no1)O)CC(C(=O)O)N.O
Calculated Properties
JChem
Acid pKa
1.5563054
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.4256098
LogD (pH = 7.4)
-3.4511206
Log P
-2.3328915
Molar Refractivity
44.0024
Polarizability
16.434475
Polar Surface Area
109.58
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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