Molecule

ID:105752

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂BrClNNaO₇
Molecular Mass
444.59435
Exact Mass
442.93833569
Charge
0
InChI
InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1
InChIKey
IBLSVGDGSKUDCT-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O.[Na+]
Isomeric Smiles
[Na+].OC1C(O)C(OC(C1O)C(=O)[O-])Oc1c[nH]c2c1c(Cl)c(Br)cc2
Calculated Properties
JChem
Acid pKa
2.9452777
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.3187351
LogD (pH = 7.4)
-2.2872984
Log P
1.1934463
Molar Refractivity
94.4019
Polarizability
34.548016
Polar Surface Area
135.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation