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Chemical ID: 5624515
Chemical ID:
5624515
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C19H20N2O4S/c1-23-12-8-10(9-13(24-2)16(12)25-3)17-20-18(22)15-11-6-4-5-7-14(11)26-19(15)21-17/h8-9H,4-7H2,1-3H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,12,10,25,24,26,23,4,6,5,18,3,7,19,17,8,13,15,21,14,22,16,2,11,9,20/E:(1,2)(8,9)(12,13)(23,24)/rA:26nCOCCCCCCOCOCCNCOCCCSCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;d18;s19;d17s20;d13s21;s19;s23;s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95673 |
Area: | 558.986 |
Solvation: | -6.01791 |
Coulombic: | -48.3103 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.72 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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