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Chemical ID: 6875172
Chemical ID:
6875172
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1C)c2csc3c2c4nnc(n4cn3)c5ccccc5
InChi [?]:
InChI=1/C21H16N4S/c1-13-8-9-16(10-14(13)2)17-11-26-21-18(17)20-24-23-19(25(20)12-22-21)15-6-4-3-5-7-15/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,24,23,25,22,26,3,4,6,10,19,2,7,21,5,9,13,17,14,12,20,16,15,18,11/E:(4,5)(6,7)/rA:26nCCCCCCCCCCSCCCNNCNCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s15;d16;s14s17;s18;s12d19;s17;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N4S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7195 |
Area: | 543.266 |
Solvation: | -1.86212 |
Coulombic: | -19.5565 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 356.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.61 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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