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Chemical ID: 7317752
Chemical ID:
7317752
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(nc(s1)NC(=O)Cc2coc3c2c4ccccc4cc3)C
InChi [?]:
InChI=1/C21H18N2O4S/c1-3-26-20(25)19-12(2)22-21(28-19)23-17(24)10-14-11-27-16-9-8-13-6-4-5-7-15(13)18(14)16/h4-9,11H,3,10H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,2,23,22,24,21,26,27,14,16,7,25,15,20,18,12,19,6,4,9,8,11,13,5,3,17,10/rA:28nCCOCOCCNCSNCOCCCOCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s11;d12;s12;s14;d15;s16;s17;s15s18;d19;s20;d21;s22;d23;s20s24;d25;d18s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O4S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.499 |
Area: | 601.046 |
Solvation: | -4.52714 |
Coulombic: | -52.1532 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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