Molecule

ID:134232

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₅NaO₈P
Molecular Mass
465.106451
Exact Mass
463.95828031
Charge
0
InChI
InChI=1S/C10H13BrN5O8P.Na/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22;/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19);
InChIKey
CMPGYSGSGGRYCP-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(OC1n1c(Br)nc2c1[nH]c(N)nc2=O)COP(=O)(O)O.[Na]
Isomeric Smiles
C(C1C(C(C(O1)n1c2c(c(=O)nc([nH]2)N)nc1Br)O)O)OP(=O)(O)O.[Na]
Calculated Properties
JChem
Acid pKa
1.2826278
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-3.691547
LogD (pH = 7.4)
-4.90007
Log P
-1.5403463
Molar Refractivity
82.6854
Polarizability
32.33796
Polar Surface Area
201.75
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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