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Chemical ID: 5647732
Chemical ID:
5647732
Name [?]:
None
SMILES [?]:
CC(c1ccccc1)NC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O
InChi [?]:
InChI=1/C20H18N2O3S/c1-14(15-7-3-2-4-8-15)21-19(23)13-22-17-11-5-9-16-10-6-12-18(20(16)17)26(22,24)25/h2-12,14H,13H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,16,22,4,8,17,23,15,21,12,2,3,18,14,20,10,19,9,13,11,25,26,24/E:(3,4)(7,8)(24,25)/CRV:26.6/rA:26cCCCCCCCCNCOCNCCCCCCCCCCSOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s21;s18d22;s13s20;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0473 |
Area: | 552.982 |
Solvation: | -3.77725 |
Coulombic: | -29.9596 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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