Molecule

ID:2646

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉AsN₅O₁₂P₂
Molecular Mass
550.163982
Exact Mass
549.97214033
Charge
0
InChI
InChI=1S/C11H19AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-22H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)/t5-,7-,8+,11+/m0/s1
InChIKey
ACTCPZXBRDYEOC-WOIOKPISSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@@](=O)(O[P@@](=O)(C[As](O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)C[As](O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.7961375
H Acceptors
14
H Donor
8
LogD (pH = 5.5)
-7.9835253
LogD (pH = 7.4)
-8.216354
Log P
-6.4761057
Molar Refractivity
94.0091
Polarizability
41.714153
Polar Surface Area
273.06
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.64
LOG S
-2.21
Solubility (Water)
3.42e+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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