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Chemical ID: 5229655
Chemical ID:
5229655
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c([n+]3c4ccccc4sc3s2)O
InChi [?]:
InChI=1/C15H9NOS2/c17-14-13(10-6-2-1-3-7-10)19-15-16(14)11-8-4-5-9-12(11)18-15/h1-9H/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,12,13,3,5,11,14,4,10,15,7,8,17,9,19,16,18/E:(2,3)(6,7)/CRV:16+1,17-1/rA:19nCCCCCCCCN+CCCCCCSCSO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s10;d11;s12;d13;d10s14;s15;d9s16;s7s17;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10NOS2+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -14.4178 |
Area: | 440.778 |
Solvation: | -25.4372 |
Coulombic: | -3.85499 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 284.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.01 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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