Molecule

ID:5546

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₅N₃O₆S
Molecular Mass
483.5368
Exact Mass
483.14640654
Charge
0
InChI
InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
InChIKey
QXMPYGCWDMKRMF-IRXDYDNUSA-N
Canonic Smiles
O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc2c(n1)c(O)ccc2)CC(=O)O
Isomeric Smiles
O=C[C@H](CC(=O)O)NC(=O)[C@H](c1sccc1)CCCCNC(=O)c1nc2c(cc1)cccc2O
Calculated Properties
JChem
Acid pKa
4.646239
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.5231712
LogD (pH = 7.4)
-0.26109216
Log P
2.4330208
Molar Refractivity
124.2711
Polarizability
48.90298
Polar Surface Area
145.69
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.39
LOG S
-5.06
Solubility (Water)
4.18e-03 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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