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Chemical ID: 6285123
Chemical ID:
6285123
Name [?]:
None
SMILES [?]:
CCn1c2ccc3ccccc3c2sc1=NC(=O)c4c(cccc4OC)OC
InChi [?]:
InChI=1/C22H20N2O3S/c1-4-24-16-13-12-14-8-5-6-9-15(14)20(16)28-22(24)23-21(25)19-17(26-2)10-7-11-18(19)27-3/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,28,2,9,10,22,8,11,23,21,6,5,7,12,4,24,20,19,13,17,15,16,3,18,25,27,14/E:(2,3)(10,11)(17,18)(26,27)/rA:28nCCNCCCCCCCCCCSCNCOCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s13;s3s14;w15;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s25;s20;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61561 |
Area: | 561.745 |
Solvation: | -4.42802 |
Coulombic: | -40.1593 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.472 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.37 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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