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Chemical ID: 4567368
Chemical ID:
4567368
Name [?]:
None
SMILES [?]:
Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)NC(CCSC)C(=O)O
InChi [?]:
InChI=1/C20H23NO6S/c1-11-16(26-10-17(22)21-15(19(23)24)8-9-28-2)7-6-13-12-4-3-5-14(12)20(25)27-18(11)13/h6-7,15H,3-5,8-10H2,1-2H3,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,14,13,15,5,4,22,23,17,2,12,6,11,21,3,18,7,26,9,20,19,27,28,10,16,8,24/E:(23,24)/rA:28cCCCCCCCOCOCCCCCOCCONCCCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s11s14;s3;s16;s17;d18;s18;s20;s21;s22;s23;s24;s21;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO6S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.35511 |
Area: | 637.718 |
Solvation: | -6.58783 |
Coulombic: | -73.5989 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.466 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.48 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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