Molecule

ID:2514

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₇O₇
Molecular Mass
473.43932
Exact Mass
473.16589611
Charge
0
InChI
InChI=1S/C20H23N7O7/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/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1
InChIKey
IIEPLRAFVCMHQF-CHWSQXEVSA-N
Canonic Smiles
OCN1[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)N2CO
Calculated Properties
JChem
Acid pKa
3.3768575
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-5.4897623
LogD (pH = 7.4)
-8.426702
Log P
-3.9748883
Molar Refractivity
127.2468
Polarizability
43.43901
Polar Surface Area
219.04
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.32
LOG S
-3.36
Solubility (Water)
2.08e-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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