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Chemical ID: 7657989
Chemical ID:
7657989
Name [?]:
None
SMILES [?]:
CCC(CC)C(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O
InChi [?]:
InChI=1/C16H22N2O6S/c1-4-9(5-2)13(20)17-11-14(21)18-12(16(22)23)10(6-24-8(3)19)7-25-15(11)18/h9,11,15H,4-7H2,1-3H3,(H,17,20)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,22,2,4,18,16,20,3,15,9,14,6,12,10,23,8,11,21,7,13,24,25,19,17/E:(1,2)(4,5)(22,23)/rA:25cCCCCCCONCCNCOCCCSCOCOCCOO/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s9s11;d12;s11;d14;s15;s10s16;s15;s18;s19;d20;s20;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O6S |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.85136 |
Area: | 572.14 |
Solvation: | -5.45215 |
Coulombic: | -82.2473 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 0.89 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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