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Chemical ID: 7295364
Chemical ID:
7295364
Name [?]:
None
SMILES [?]:
Cc1cc(cc(c1)N(CCC#N)C(=O)CSc2nnc3n2c4ccccc4s3)C
InChi [?]:
InChI=1/C21H19N5OS2/c1-14-10-15(2)12-16(11-14)25(9-5-8-22)19(27)13-28-20-23-24-21-26(20)17-6-3-4-7-18(17)29-21/h3-4,6-7,10-12H,5,9,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,24,25,10,23,26,11,9,3,7,5,15,2,4,6,22,27,13,17,20,12,18,19,8,21,14,16,28/E:(1,2)(11,12)(14,15)/rA:29nCCCCCCCNCCCNCOCSCNNCNCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;t11;s8;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s20s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N5OS2 |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8331 |
Area: | 657.887 |
Solvation: | -3.61403 |
Coulombic: | -31.3774 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.541 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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