Molecule

ID:4698

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈Cl₂N₆O₄
Molecular Mass
441.26862
Exact Mass
440.07665845
Charge
0
InChI
InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
InChIKey
VBJKVZXRYLCYGQ-XNIJJKJLSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NCc2ccc(c(c2)Cl)Cl)nc2c1ncnc2N
Isomeric Smiles
c1c(Cl)c(Cl)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.452195
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
0.75250846
LogD (pH = 7.4)
0.9943809
Log P
0.9986267
Molar Refractivity
107.0849
Polarizability
40.907207
Polar Surface Area
151.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.39
LOG S
-2.94
Solubility (Water)
5.11e-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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