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Chemical ID: 4333130
Chemical ID:
4333130
Name [?]:
None
SMILES [?]:
CC(C)Oc1ccc(cc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C19H20N2O2S/c1-11(2)23-13-9-7-12(8-10-13)17-20-18(22)16-14-5-3-4-6-15(14)24-19(16)21-17/h7-11H,3-6H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,23,22,24,21,7,9,6,10,2,8,5,16,17,15,11,13,19,12,20,14,4,18/E:(1,2)(7,8)(9,10)/rA:24nCCCOCCCCCCCNCOCCCSCNCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d15s18;d11s19;s17;s21;s22;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8232 |
Area: | 533.882 |
Solvation: | -2.52389 |
Coulombic: | -35.8773 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 340.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.17 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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