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Chemical ID: 6431712
Chemical ID:
6431712
Name [?]:
None
SMILES [?]:
C1CCc2c(c3c(c([nH]c3s2)C#N)N)C1
InChi [?]:
InChI=1/C11H11N3S/c12-5-7-10(13)9-6-3-1-2-4-8(6)15-11(9)14-7/h14H,1-4,13H2
InChi Info:
AuxInfo=1/0/N:1,2,15,3,12,5,8,4,6,7,10,13,14,9,11/rA:15nCCCCCCCCNCSCNNC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d6s9;s4s10;s8;t12;s7;s1s5;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11N3S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43073 |
Area: | 379.128 |
Solvation: | -1.04748 |
Coulombic: | -32.9119 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 217.291 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.92 |
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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