Molecule

ID:131931

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₂Cl₂N₁₀O₉
Molecular Mass
757.62208
Exact Mass
756.25132833
Charge
0
InChI
InChI=1S/2C15H20ClN5O4.H2O/c2*16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14;/h2*6-8,10-11,14,22-24H,1-5H2,(H,18,19,20);1H2/t2*8-,10-,11-,14-;/m11./s1
InChIKey
ABILMNNQNRZTET-LABLVSTCSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NC1CCCC1.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NC1CCCC1.O
Isomeric Smiles
c1nc2c(nc(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)Cl)NC1CCCC1.c1nc2c(nc(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)Cl)NC1CCCC1.O
Calculated Properties
JChem
Acid pKa
12.45397
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.47398627
LogD (pH = 7.4)
0.4739885
Log P
0.4739924
Molar Refractivity
90.6008
Polarizability
35.012794
Polar Surface Area
125.55
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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