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Chemical ID: 7723841
Chemical ID:
7723841
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)C(=O)N=c2n(c3c(cccc3s2)OC)CC#C
InChi [?]:
InChI=1/C19H16N2O2S/c1-4-11-21-17-15(23-3)9-6-10-16(17)24-19(21)20-18(22)14-8-5-7-13(2)12-14/h1,5-10,12H,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:24,1,21,23,4,16,3,5,15,17,22,7,2,6,14,18,13,8,11,10,12,9,20,19/rA:24nCCCCCCCCONCNCCCCCCSOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;w10;s11;s12;s13;d14;s15;d16;d13s17;s11s18;s14;s20;s12;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O2S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.3309 |
Area: | 535.076 |
Solvation: | -3.04604 |
Coulombic: | -35.6815 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.47 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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