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Chemical ID: 4913030
Chemical ID:
4913030
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)N3C(=O)CCCC3(S2)C#N
InChi [?]:
InChI=1/C12H10N2OS/c13-8-12-7-3-6-11(15)14(12)9-4-1-2-5-10(9)16-12/h1-2,4-5H,3,6-7H2
InChi Info:
AuxInfo=1/0/N:1,2,11,6,3,10,12,15,5,4,8,13,16,7,9,14/rA:16cCCCCCCNCOCCCCSCN/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s7s12;s4s13;s13;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.47169 |
Area: | 379.16 |
Solvation: | -2.00731 |
Coulombic: | -20.7676 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 230.287 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.15 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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