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Chemical ID: 4360913
Chemical ID:
4360913
Name [?]:
None
SMILES [?]:
CCCn1c2ccccc2c3c1nc(nn3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H18N6O3S/c1-2-11-25-16-6-4-3-5-15(16)18-19(25)22-20(24-23-18)30-12-17(27)21-13-7-9-14(10-8-13)26(28)29/h3-10H,2,11-12H2,1H3,(H,21,27)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,23,27,24,26,3,18,22,25,10,5,19,11,12,14,21,13,16,15,4,28,20,29,30,17/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:30nCCCNCCCCCCCCNCNNSCCONCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N6O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.06684 |
Area: | 653.748 |
Solvation: | -8.27685 |
Coulombic: | -50.6741 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 422.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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