Molecule

ID:186

General Information
Structure
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Molecular Formula
C₁₉H₁₇ClFN₃O₅S
Molecular Mass
453.8717832
Exact Mass
453.05614756
Charge
0
InChI
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
InChIKey
UIOFUWFRIANQPC-JKIFEVAISA-N
Canonic Smiles
O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)O)C(S2)(C)C
Isomeric Smiles
Clc1c(c2noc(c2C(=O)N[C@H]2[C@H]3SC([C@@H](N3C2=O)C(=O)O)(C)C)C)c(F)ccc1
Calculated Properties
JChem
Acid pKa
3.7475462
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6915611
LogD (pH = 7.4)
-0.841252
Log P
2.4444416
Molar Refractivity
106.8535
Polarizability
41.716312
Polar Surface Area
112.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.69
LOG S
-3.92
Solubility (Water)
5.45e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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