Molecule

ID:3036

General Information
Structure
Molecular Formula
C₁₀H₁₃BrN₅O₇P
Molecular Mass
426.117281
Exact Mass
424.97359641
Charge
0
InChI
InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1
InChIKey
DNPIJKNXFSPNNY-BZKDHIKHSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O
Isomeric Smiles
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.3506385
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-3.603713
LogD (pH = 7.4)
-4.6811476
Log P
-3.7312248
Molar Refractivity
81.6933
Polarizability
32.28468
Polar Surface Area
186.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.46
LOG S
-2.12
Solubility (Water)
3.26e+00 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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