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Chemical ID: 3937710
Chemical ID:
3937710
Name [?]:
None
SMILES [?]:
CC1CCc2c(sc3c2c(=O)[nH]c(n3)SCC(=O)Nc4cc(ccc4OC)OC)C1
InChi [?]:
InChI=1/C21H23N3O4S2/c1-11-4-6-13-16(8-11)30-20-18(13)19(26)23-21(24-20)29-10-17(25)22-14-9-12(27-2)5-7-15(14)28-3/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,22,25)(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,29,27,3,23,4,24,30,21,16,2,22,5,20,25,6,17,9,10,8,13,19,12,14,18,11,28,26,15,7/rA:30cCCCCCCSCCCONCNSCCONCCCCCCOCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s22;s28;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0971 |
Area: | 658.564 |
Solvation: | -5.36705 |
Coulombic: | -61.6852 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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