Molecule

ID:125466

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₇O₆
Molecular Mass
457.43992
Exact Mass
457.17098149
Charge
0
InChI
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1
InChIKey
QYNUQALWYRSVHF-ABLWVSNPSA-N
Canonic Smiles
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1)c1c(NC2)[nH]c(nc1=O)N
Isomeric Smiles
O=C(O)[C@@H](NC(=O)c1ccc(cc1)N1CC2N(c3c(=O)nc(N)[nH]c3NC2)C1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3256633
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-4.9769325
LogD (pH = 7.4)
-7.5272985
Log P
-1.5775161
Molar Refractivity
123.7566
Polarizability
42.452656
Polar Surface Area
189.69
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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