Molecule

ID:1897

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀MoN₅O₈PS₂---
Molecular Mass
519.278861
Exact Mass
520.87624894
Charge
-3
InChI
InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;-1/p-4
InChIKey
UCICVTHYJCEWTJ-UHFFFAOYSA-J
Canonic Smiles
O=c1nc(N)[nH]c2c1NC1C(N2)OC(C2=C1S[Mo](=O)(S2)[O-])COP(=O)([O-])[O-]
Isomeric Smiles
[Mo]1(=O)(SC2=C(S1)C(OC1Nc3[nH]c(nc(=O)c3NC21)N)COP(=O)([O-])[O-])[O-]
Calculated Properties
JChem
Acid pKa
1.2038664
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
-3.7340279
LogD (pH = 7.4)
-5.2236423
Log P
-3.0518544
Molar Refractivity
97.6107
Polarizability
38.97727
Polar Surface Area
213.32
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.3
LOG S
-1.66
Solubility (Water)
1.83e+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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