Molecule

ID:102639

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄NO₅P
Molecular Mass
343.270521
Exact Mass
343.06095918
Charge
0
InChI
InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)
InChIKey
KVIYXIWBXOQZDN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc2ccccc2cc1OP(=O)(O)O)Nc1ccccc1
Isomeric Smiles
OP(=O)(O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
1.7435992
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.7127389
LogD (pH = 7.4)
-0.038433865
Log P
3.097177
Molar Refractivity
90.8955
Polarizability
35.275566
Polar Surface Area
95.86
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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