Molecule

ID:3758

General Information
Structure
Molecular Formula
C₁₄H₁₄Br₂N₄O₇
Molecular Mass
510.09156
Exact Mass
507.92292281
Charge
0
InChI
InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)
InChIKey
LECLJMCDJUEAKI-UHFFFAOYSA-N
Canonic Smiles
BrCCN(c1cc(C(=O)NCC(=O)C=O)c(cc1[N+](=O)[O-])[N+](=O)[O-])CCBr
Isomeric Smiles
[N+](=O)(c1cc(c(cc1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
11.695077
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
2.632824
LogD (pH = 7.4)
2.6328046
Log P
2.6328242
Molar Refractivity
104.2567
Polarizability
37.36243
Polar Surface Area
158.12
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.91
LOG S
-4.28
Solubility (Water)
2.67e-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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