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Chemical ID: 4554371
Chemical ID:
4554371
Name [?]:
None
SMILES [?]:
CC(=O)NC(CCSC)C(=O)Oc1ccc2c(c1)oc(=O)c3c2CCC3
InChi [?]:
InChI=1/C19H21NO5S/c1-11(21)20-16(8-9-26-2)19(23)24-12-6-7-14-13-4-3-5-15(13)18(22)25-17(14)10-12/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,9,25,24,26,14,15,6,7,18,2,13,23,16,22,5,17,20,10,4,3,21,11,12,19,8/rA:26cCCONCCCSCCOOCCCCCCOCOCCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s8;s5;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s16d22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0357 |
Area: | 592.884 |
Solvation: | -4.78645 |
Coulombic: | -57.1162 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.75 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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