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Chemical ID: 5780108
Chemical ID:
5780108
Name [?]:
2,3-diphenyl-1-thia-4-aza-2-azoniacyclopenta-2,4-dien-5-amine
SMILES [?]:
c1ccc(cc1)c2nc(s[n+]2c3ccccc3)N
InChi [?]:
InChI=1/C14H11N3S/c15-14-16-13(11-7-3-1-4-8-11)17(18-14)12-9-5-2-6-10-12/h1-10,15H/p+1
InChi Info:
AuxInfo=1/5/N:1,15,2,6,14,16,3,5,13,17,4,12,7,9,18,8,11,10/E:(3,4)(5,6)(7,8)(9,10)/rA:18nCCCCCCCNCSN+CCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s11;s12;d13;s14;d15;d12s16;s9;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N3S+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -13.6936 |
Area: | 420.094 |
Solvation: | -24.1959 |
Coulombic: | -10.7738 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.58 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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