Molecule

ID:26

General Information
Structure
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Molecular Formula
C₁₇H₂₀N₄O₆
Molecular Mass
376.3639
Exact Mass
376.13828438
Charge
0
InChI
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKey
AUNGANRZJHBGPY-SCRDCRAPSA-N
Canonic Smiles
OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O
Isomeric Smiles
c12c(nc3c(cc(c(c3)C)C)n2C[C@@H]([C@@H]([C@@H](CO)O)O)O)c(=O)[nH]c(=O)n1
Calculated Properties
JChem
Acid pKa
6.9699388
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-0.93084645
LogD (pH = 7.4)
-1.4706613
Log P
-0.91654027
Molar Refractivity
96.2684
Polarizability
35.49111
Polar Surface Area
155.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.05
LOG S
-2.76
Solubility (Water)
6.57e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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