Molecule

ID:5564

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₅N₅O₄S
Molecular Mass
465.6094
Exact Mass
465.24097563
Charge
0
InChI
InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/t20-/m1/s1
InChIKey
KMUXFASJKPVMGU-HXUWFJFHSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1ccncc1)CNS(=O)(=O)C1CCCCC1
Isomeric Smiles
C1CC(CCC1)S(=O)(=O)NCC(=O)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
9.727508
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.9992987
LogD (pH = 7.4)
-0.8866855
Log P
-0.28625283
Molar Refractivity
123.6077
Polarizability
48.200985
Polar Surface Area
120.5
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.21
LOG S
-3.74
Solubility (Water)
9.23e-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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