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Chemical ID: 6708842
Chemical ID:
6708842
Name [?]:
None
SMILES [?]:
c1cc[nH+]c(c1)C2Nc3c(c4c(s3)CCCC4)C(=O)N2
InChi [?]:
InChI=1/C15H15N3OS/c19-14-12-9-5-1-2-7-11(9)20-15(12)18-13(17-14)10-6-3-4-8-16-10/h3-4,6,8,13,18H,1-2,5,7H2,(H,17,19)/p+1
InChi Info:
AuxInfo=1/1/N:16,15,1,2,17,6,14,3,11,5,12,10,7,18,9,4,20,8,19,13/rA:20cCCCN+CCCNCCCCSCCCCCON/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;s11s16;s10;d18;s7s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N3OS+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.8206 |
Area: | 447.439 |
Solvation: | -34.0066 |
Coulombic: | -24.9163 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 286.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.37 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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