Molecule

ID:72998

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
InChIKey
LDCYZAJDBXYCGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1cc(O)cc2)N
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)N)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.40
LogD (pH = 5.5)
-1.39
Log P
-1.39
Rotatable Bonds
3
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.15
Polar Surface Area
99.34
Polarizability
21.92
Molar Refractivity
58.18
LOG S
-1.82
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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