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Chemical ID: 7218723
Chemical ID:
7218723
Name [?]:
None
SMILES [?]:
CCC1CCc2c(sc3c2c4nc(nn4cn3)c5ccc(cc5)[N+](=O)[O-])C1
InChi [?]:
InChI=1/C19H17N5O2S/c1-2-11-3-8-14-15(9-11)27-19-16(14)18-21-17(22-23(18)10-20-19)12-4-6-13(7-5-12)24(25)26/h4-7,10-11H,2-3,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,4,19,23,20,22,5,27,16,3,18,21,6,7,10,13,11,9,17,12,14,15,24,25,26,8/E:(4,5)(6,7)(25,26)/CRV:24.5/rA:27cCCCCCCCSCCCNCNNCNCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s7;s8;s6d9;s10;d11;s12;d13;s11s14;s15;s9d16;s13;s18;d19;s20;d21;d18s22;s21;d24;s24;s3s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N5O2S |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.42183 |
Area: | 572.954 |
Solvation: | -6.90203 |
Coulombic: | -30.9645 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.8 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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