Molecule

ID:5243

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₅O₃S
Molecular Mass
411.47744
Exact Mass
411.13651056
Charge
0
InChI
InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
InChIKey
NLVZTRZPMRTVRC-INIZCTEOSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccccc1)CCSC[C@@H](C(=O)O)N
Isomeric Smiles
c1ccccc1Nc1c2cc(ccc2ncn1)NC(=O)CCSC[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.7565373
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.11335879
LogD (pH = 7.4)
0.11873942
Log P
0.12291505
Molar Refractivity
113.5273
Polarizability
44.122726
Polar Surface Area
130.23
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.14
LOG S
-4.42
Solubility (Water)
1.57e-02 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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