Molecule

ID:330

General Information
Structure
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Molecular Formula
C₁₆H₁₈ClN₃O₅
Molecular Mass
367.78422
Exact Mass
367.09349837
Charge
0
InChI
InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1
InChIKey
GPYKKBAAPVOCIW-HZKXUOCSSA-N
Canonic Smiles
N[C@H](c1ccccc1)C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl.O
Isomeric Smiles
N12C(C(C1=O)NC(=O)[C@@H](c1ccccc1)N)CCC(=C2C(=O)O)Cl.O
Calculated Properties
JChem
Acid pKa
3.1261737
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.3995888
LogD (pH = 7.4)
-2.6549032
Log P
-2.3996444
Molar Refractivity
86.6375
Polarizability
33.446136
Polar Surface Area
112.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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