Molecule

ID:3967

General Information
Structure
Molecular Formula
C₂₀H₂₅N₇O₆
Molecular Mass
459.4558
Exact Mass
459.18663156
Charge
0
InChI
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m1/s1
InChIKey
ZNOVTXRBGFNYRX-CHWSQXEVSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1CNc2c(N1C)c(=O)[nH]c(n2)N
Isomeric Smiles
CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)CNc2c1c(=O)[nH]c(N)n2
Calculated Properties
JChem
Acid pKa
3.2189753
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-4.9213276
LogD (pH = 7.4)
-7.6960106
Log P
-2.8438423
Molar Refractivity
126.8813
Polarizability
43.15752
Polar Surface Area
198.48
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.26
LOG S
-3.12
Solubility (Water)
3.46e-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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