Molecule

ID:1822

General Information
Structure
Molecular Formula
C₇H₁₀N₂O₄
Molecular Mass
186.1653
Exact Mass
186.06405681
Charge
0
InChI
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Canonic Smiles
OC(=O)[C@H](Cc1c(C)onc1O)N
Isomeric Smiles
Cc1c(C[C@H](N)C(=O)O)c(O)no1
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
ALOGPS 2.1
Log P
-2.49
LOG S
-0.88
Solubility (Water)
2.45e+01 g/l
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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