Molecule

ID:1781

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₇O₆
Molecular Mass
443.41334
Exact Mass
443.15533143
Charge
0
InChI
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m1/s1
InChIKey
OZRNSSUDZOLUSN-GFCCVEGCSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)[nH]c(nc2=O)N
Isomeric Smiles
Nc1nc(=O)c2c(NCC(=N2)CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)[nH]1
Calculated Properties
JChem
Acid pKa
3.3853462
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-5.039973
LogD (pH = 7.4)
-8.1166935
Log P
-1.8149132
Molar Refractivity
120.9914
Polarizability
40.931744
Polar Surface Area
207.6
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.93
LOG S
-3.5
Solubility (Water)
1.41e-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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