Molecule

ID:2668

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)/t9-/m0/s1
InChIKey
LDCYZAJDBXYCGN-VIFPVBQESA-N
Canonic Smiles
OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N
Isomeric Smiles
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
Calculated Properties
JChem
Acid pKa
2.152664
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.3896201
LogD (pH = 7.4)
-1.3962954
Log P
-1.3896985
Molar Refractivity
58.1837
Polarizability
23.689636
Polar Surface Area
99.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.56
LOG S
-1.78
Solubility (Water)
3.63e+00 g/l
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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