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Chemical ID: 7660719
Chemical ID:
7660719
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4ccc(cc4)[N+](=O)[O-])SC2)C(=O)O
InChi [?]:
InChI=1/C18H15N5O6S3/c1-8-20-21-18(32-8)31-7-10-6-30-16-12(15(25)22(16)13(10)17(26)27)19-14(24)9-2-4-11(5-3-9)23(28)29/h2-5,12,16H,6-7H2,1H3,(H,19,24)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,20,24,21,23,29,8,2,19,9,22,13,10,17,14,12,30,5,16,3,4,11,25,18,15,31,32,26,27,28,7,6/E:(2,3)(4,5)(26,27)(28,29)/CRV:23.5/rA:32cCCNNCSSCCCNCCCONCOCCCCCCN+OO-SCCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s12;s9s28;s10;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N5O6S3 |
All Atoms: | 47 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.69458 |
Area: | 701.239 |
Solvation: | -10.8364 |
Coulombic: | -81.1216 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.09 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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