Molecule

ID:3901

General Information
Structure
Molecular Formula
C₁₆H₁₆ClN₃O₄
Molecular Mass
349.76894
Exact Mass
349.08293369
Charge
0
InChI
InChI=1S/C16H16ClN3O4/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)/t10-,11-,12-/m1/s1
InChIKey
JAPHQRWPEGVNBT-IJLUTSLNSA-N
Canonic Smiles
N[C@H](c1ccccc1)C(=O)N[C@@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl
Isomeric Smiles
N[C@@H](C(=O)N[C@@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c1ccccc1
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
ALOGPS 2.1
Log P
0.55
LOG S
-3.03
Solubility (Water)
3.25e-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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