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Chemical ID: 3885013
Chemical ID:
3885013
Name [?]:
None
SMILES [?]:
Cc1cc2ccc(cc2n3c1nnc3SCC(=O)Nc4c(c(c(s4)C)C)C#N)OC
InChi [?]:
InChI=1/C21H19N5O2S2/c1-11-7-14-5-6-15(28-4)8-17(14)26-19(11)24-25-21(26)29-10-18(27)23-20-16(9-22)12(2)13(3)30-20/h5-8H,10H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,30,5,6,3,8,27,16,2,22,23,4,7,21,9,17,11,20,14,28,19,12,13,10,18,29,15,24/rA:30nCCCCCCCCCNCNNCSCCONCCCCSCCCNOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s22;s21;t27;s7;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N5O2S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6722 |
Area: | 656.352 |
Solvation: | -4.73661 |
Coulombic: | -41.8219 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 437.54 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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