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Chemical ID: 7658257
Chemical ID:
7658257
Name [?]:
None
SMILES [?]:
Cc1cc(nn1CCC(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H19N5O8S/c1-8-5-11(22(28)29)19-20(8)4-3-12(24)18-13-15(25)21-14(17(26)27)10(6-30-9(2)23)7-31-16(13)21/h5,13,16H,3-4,6-7H2,1-2H3,(H,18,24)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,25,8,7,3,21,19,2,23,18,4,9,12,17,15,13,26,11,5,6,14,29,24,10,16,27,28,30,31,22,20/E:(26,27)(28,29)/CRV:22.5/rA:31cCCCCNNCCCONCCNCOCCCSCOCOCCOON+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s23;s17;d26;s26;s4;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N5O8S |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 4.43969 |
Area: | 680.628 |
Solvation: | -12.576 |
Coulombic: | -98.984 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 10 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | -0.25 |
LogP (Chemaxon): | None |
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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