Molecule

ID:5758

General Information
Structure
Molecular Formula
C₂₀H₂₃N₅O₄
Molecular Mass
397.42772
Exact Mass
397.17500424
Charge
0
InChI
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1
InChIKey
MYENGRJSPURSQB-HNNXBMFYSA-N
Canonic Smiles
CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N)C
Isomeric Smiles
c1c(ccc(c1)C(=O)N[C@@H](C(C)C)C(=O)O)CCc1c[nH]c2c1c(=O)[nH]c(n2)N
Calculated Properties
JChem
Acid pKa
3.4025052
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
0.3797771
LogD (pH = 7.4)
-1.1009666
Log P
1.428292
Molar Refractivity
108.0882
Polarizability
39.5887
Polar Surface Area
149.67
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.69
LOG S
-4.09
Solubility (Water)
3.21e-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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