Molecule

ID:2953

General Information
Structure
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/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1
InChIKey
VVIAGPKUTFNRDU-QWHCGFSZSA-N
Canonic Smiles
O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N
Isomeric Smiles
Nc1nc(=O)c2c(NC[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)N2C=O)[nH]1
Calculated Properties
JChem
Acid pKa
3.0870106
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-6.242469
LogD (pH = 7.4)
-8.894597
Log P
-3.8975205
Molar Refractivity
126.462
Polarizability
43.311886
Polar Surface Area
215.55
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.06
LOG S
-3.2
Solubility (Water)
3.00e-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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