Molecule

ID:2115

General Information
Structure
Molecular Formula
C₇H₁₀N₂O₃
Molecular Mass
170.1659
Exact Mass
170.06914219
Charge
0
InChI
InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m0/s1
InChIKey
QMHSBFMMOLGPGR-JKUQZMGJSA-N
Canonic Smiles
O[C@H]1Cn2ccnc2[C@H]([C@@H]1O)O
Isomeric Smiles
O[C@H]1Cn2ccnc2[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.360121
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.1489012
LogD (pH = 7.4)
-1.8423127
Log P
-1.83597
Molar Refractivity
39.7537
Polarizability
15.67574
Polar Surface Area
78.51
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.43
LOG S
-0.83
Solubility (Water)
2.51e+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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