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Chemical ID: 7660707
Chemical ID:
7660707
Name [?]:
None
SMILES [?]:
CCC(CC)C(=O)NC1C2N(C1=O)C(=C(CS2)CSc3nnc(s3)C)C(=O)O
InChi [?]:
InChI=1/C17H22N4O4S3/c1-4-9(5-2)13(22)18-11-14(23)21-12(16(24)25)10(6-26-15(11)21)7-27-17-20-19-8(3)28-17/h9,11,15H,4-7H2,1-3H3,(H,18,22)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,25,2,4,16,18,23,3,15,9,14,6,12,10,26,20,8,22,21,11,7,13,27,28,17,19,24/E:(1,2)(4,5)(24,25)/rA:28cCCCCCCONCCNCOCCCSCSCNNCSCCOO/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s9s11;d12;s11;d14;s15;s10s16;s15;s18;s19;d20;s21;d22;s20s23;s23;s14;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N4O4S3 |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.8322 |
Area: | 664.762 |
Solvation: | -4.78687 |
Coulombic: | -69.8242 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.29 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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