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Chemical ID: 4597290
Chemical ID:
4597290
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)N3CC(CN=C3S2)O
InChi [?]:
InChI=1/C10H10N2OS/c13-7-5-11-10-12(6-7)8-3-1-2-4-9(8)14-10/h1-4,7,13H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,10,8,9,5,4,12,11,7,14,13/rA:14cCCCCCCNCCCNCSO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7d11;s4s12;s9;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10N2OS |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.59683 |
Area: | 353.139 |
Solvation: | -2.23164 |
Coulombic: | -31.2332 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 206.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.49 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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