Molecule

ID:2522

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃BrN₄O₆--
Molecular Mass
495.32382
Exact Mass
494.08009648
Charge
-2
InChI
InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-2/t12-/m0/s1
InChIKey
SZAVCZNFKJSWRN-LBPRGKRZSA-L
Canonic Smiles
COc1cc(cc(c1Br)OCCC[C@H](C(=O)[O-])CCC(=O)[O-])Cc1cnc(nc1N)N
Isomeric Smiles
COc1cc(Cc2cnc(N)nc2N)cc(OCCC[C@@H](CCC(=O)[O-])C(=O)[O-])c1Br
Calculated Properties
JChem
Acid pKa
3.04803
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
-0.43899876
LogD (pH = 7.4)
-2.5144725
Log P
0.82340914
Molar Refractivity
139.9251
Polarizability
43.93903
Polar Surface Area
176.54
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-4.85
Solubility (Water)
8.03e-03 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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