Molecule

ID:3102

General Information
Structure
Molecular Formula
C₁₄H₂₀N₆O₅Se
Molecular Mass
431.3058
Exact Mass
432.06603877
Charge
0
InChI
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10+,13+/m0/s1
InChIKey
UVSMMLABJBJNGH-SRMDEQNCSA-N
Canonic Smiles
OC(=O)[C@H](CC[Se]C[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)N
Isomeric Smiles
N[C@@H](CC[Se]C[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2955166
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-5.4551506
LogD (pH = 7.4)
-5.3115754
Log P
-5.3131766
Molar Refractivity
98.0449
Polarizability
33.418438
Polar Surface Area
182.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.54
LOG S
-1.71
Solubility (Water)
8.42e+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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