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Chemical ID: 3855644
Chemical ID:
3855644
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NCC(=O)N(c3c2c4c(s3)CCC4)CC(=O)OC
InChi [?]:
InChI=1/C20H20N2O4S/c1-25-13-8-6-12(7-9-13)19-18-14-4-3-5-15(14)27-20(18)22(11-17(24)26-2)16(23)10-21-19/h6-9H,3-5,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,21,22,20,5,7,4,8,11,23,6,3,17,18,12,24,16,9,15,10,14,13,25,2,26,19/E:(6,7)(8,9)/rA:27nCOCCCCCCCNCCONCCCCSCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s12;s14;s9d15;s16;d17;s15s18;s18;s20;s17s21;s14;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37018 |
Area: | 564.311 |
Solvation: | -4.73758 |
Coulombic: | -48.3303 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.06 |
LogP (Chemaxon): | 1.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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