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Chemical ID: 4596475
Chemical ID:
4596475
Name [?]:
None
SMILES [?]:
CC1CCc2c(c3c(=O)[nH]c(nc3s2)SCC=C)C1
InChi [?]:
InChI=1/C14H16N2OS2/c1-3-6-18-14-15-12(17)11-9-7-8(2)4-5-10(9)19-13(11)16-14/h3,8H,1,4-7H2,2H3,(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:18,1,17,3,4,16,19,2,6,5,7,8,13,11,10,12,9,15,14/rA:19cCCCCCCCCONCNCSSCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s8;s10;d11;d7s12;s5s13;s11;s15;s16;d17;s2s6;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2OS2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.566 |
Area: | 471.19 |
Solvation: | -1.21371 |
Coulombic: | -30.3568 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.03 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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