Molecule

ID:2742

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₉O₄
Molecular Mass
451.43864
Exact Mass
451.1716502
Charge
0
InChI
InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m1/s1
InChIKey
MXAFDBCLWLMXSI-CYBMUJFWSA-N
Canonic Smiles
Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCc1[nH]nnn1
Isomeric Smiles
Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@H](CCc3[nH]nnn3)C(=O)O)c2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
3.2554545
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-3.1424332
LogD (pH = 7.4)
-5.006016
Log P
0.0423262
Molar Refractivity
118.5909
Polarizability
43.032677
Polar Surface Area
205.52
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.93
LOG S
-3.68
Solubility (Water)
9.45e-02 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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