Molecule

ID:102266

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NaO₅P
Molecular Mass
351.245651
Exact Mass
351.03982943
Charge
0
InChI
InChI=1S/C17H13O5P.Na/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H2,19,20,21);
InChIKey
XXCDSTRKMTZZOQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)ccc(c2)OP(=O)(O)O)c1ccccc1.[Na]
Isomeric Smiles
[Na].OP(=O)(O)Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
1.7864943
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0837108
LogD (pH = 7.4)
0.3538678
Log P
3.4646451
Molar Refractivity
85.9375
Polarizability
34.301323
Polar Surface Area
83.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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