Molecule

ID:3207

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₄
Molecular Mass
200.19188
Exact Mass
200.07970687
Charge
0
InChI
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4+,5-,6-,7-/m0/s1
InChIKey
YJMIXNAZGREWGZ-REQIZBSHSA-N
Canonic Smiles
OC[C@H]1[C@H](O)[C@H]([C@@H]2[C@H]1OC(=N2)N=C)O
Isomeric Smiles
OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N=C(O[C@@H]12)N=C
Calculated Properties
JChem
Acid pKa
13.121336
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1500754
LogD (pH = 7.4)
-2.1494575
Log P
-2.1494486
Molar Refractivity
44.9534
Polarizability
18.18454
Polar Surface Area
94.64
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.39
LOG S
-1.23
Solubility (Water)
1.18e+01 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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