Molecule

ID:2047

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₇O₆
Molecular Mass
455.42404
Exact Mass
455.15533143
Charge
0
InChI
InChI=1S/C20H21N7O6/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/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1
InChIKey
BHJAPJNOACHPNI-CHWSQXEVSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(N=C2)[nH]c(nc1=O)N
Isomeric Smiles
Nc1nc(=O)c2c([nH]1)N=C[C@@H]1CN(CN21)c1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2399886
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-4.433215
LogD (pH = 7.4)
-7.305063
Log P
-2.8540776
Molar Refractivity
123.2203
Polarizability
42.04603
Polar Surface Area
190.02
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.78
LOG S
-3.13
Solubility (Water)
3.35e-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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