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Chemical ID: 7723996
Chemical ID:
7723996
Name [?]:
None
SMILES [?]:
Cc1cc(c2c(c1)n(c(=NC(=O)C(C)C)s2)CC#C)C
InChi [?]:
InChI=1/C16H18N2OS/c1-6-7-18-13-9-11(4)8-12(5)14(13)20-16(18)17-15(19)10(2)3/h1,8-10H,7H2,2-5H3
InChi Info:
AuxInfo=1/0/N:19,14,15,1,20,18,17,3,7,13,2,4,6,5,11,9,10,8,12,16/E:(2,3)/rA:20nCCCCCCCNCNCOCCCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;s13;s5s9;s8;s17;t18;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2OS |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.135 |
Area: | 487.932 |
Solvation: | -2.06332 |
Coulombic: | -25.685 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.61 |
LogP (Chemaxon): | None |
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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