Molecule

ID:2439

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₇O₇
Molecular Mass
471.42344
Exact Mass
471.15024605
Charge
0
InChI
InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8-9,12-13,22H,5-7H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1
InChIKey
CJLRPFSRJZBYFE-CHWSQXEVSA-N
Canonic Smiles
O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)C=Nc2c1c(=O)nc([nH]2)N
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)N=C[C@@H](CNc1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O)N2C=O
Calculated Properties
JChem
Acid pKa
3.3646734
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-5.6978707
LogD (pH = 7.4)
-8.759567
Log P
-4.0277457
Molar Refractivity
125.9257
Polarizability
42.90561
Polar Surface Area
215.88
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.21
LOG S
-3.65
Solubility (Water)
1.05e-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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