Molecule

ID:5304

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃NO₇
Molecular Mass
355.29832
Exact Mass
355.06920176
Charge
0
InChI
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKey
QISJEFYTLZTWIQ-CQSZACIVSA-N
Canonic Smiles
Oc1ccc(cc1)C[C@@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O
Isomeric Smiles
O=C1c2c(cc(cc2)C(=O)O)C(=O)N1[C@@H](C(=O)O)Cc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
2.788026
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.5495393
LogD (pH = 7.4)
-4.87756
Log P
1.9741906
Molar Refractivity
88.6461
Polarizability
32.86761
Polar Surface Area
132.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-3.83
Solubility (Water)
5.21e-02 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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