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Chemical ID: 6139244
Chemical ID:
6139244
Name [?]:
None
SMILES [?]:
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4c(c5c(s4)CCCC5)C#N)CCC3
InChi [?]:
InChI=1/C23H22N4O2S3/c1-2-10-27-22(29)19-14-7-5-9-17(14)32-21(19)26-23(27)30-12-18(28)25-20-15(11-24)13-6-3-4-8-16(13)31-20/h2H,1,3-10,12H2,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,31,27,32,24,30,3,28,15,21,8,20,22,9,16,7,19,11,5,13,29,18,12,4,17,6,14,23,10/rA:32nCCCNCOCCCSCNCSCCONCCCCSCCCCCNCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d7s10;s11;s4d12;s13;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;s25;s21s26;s20;t28;s9;s30;s8s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4O2S3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2844 |
Area: | 703.988 |
Solvation: | -3.31527 |
Coulombic: | -48.1391 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 482.645 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.7 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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