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Chemical ID: 7705938
Chemical ID:
7705938
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)CSc2nc(ns2)c3ccccc3
InChi [?]:
InChI=1/C20H21N3O3S2/c1-25-16-9-8-14(12-17(16)26-2)10-11-21-18(24)13-27-20-22-19(23-28-20)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,10,26,25,27,24,28,5,4,11,12,7,16,6,23,3,8,14,20,18,13,19,21,15,2,9,17,22/E:(4,5)(6,7)/rA:28nCOCCCCCCOCCCNCOCSCNCNSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S2 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.2075 |
Area: | 668.883 |
Solvation: | -6.51455 |
Coulombic: | -46.419 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.11 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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