Molecule

ID:2471

General Information
Structure
Molecular Formula
C₁₀H₁₃N₄O₄Se
Molecular Mass
332.19462
Exact Mass
333.01020092
Charge
0
InChI
InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7+,10+/m0/s1
InChIKey
MXLAAGNIPFEHEI-FCIPNVEPSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc[nH]c2=[SeH]
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1nc[nH]c2=[SeH]
Calculated Properties
JChem
Acid pKa
12.273439
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.5055287
LogD (pH = 7.4)
-2.505506
Log P
-2.5055
Molar Refractivity
73.0038
Polarizability
23.509132
Polar Surface Area
112.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.85
LOG S
-1.02
Solubility (Water)
3.13e+01 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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