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Chemical ID: 5546711
Chemical ID:
5546711
Name [?]:
None
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)SCC(=O)c5ccccc5
InChi [?]:
InChI=1/C24H18N4OS/c29-21(18-11-5-2-6-12-18)16-30-24-25-23-22(26-27-24)19-13-7-8-14-20(19)28(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChi Info:
AuxInfo=1/0/N:1,28,2,6,27,29,12,11,3,5,26,30,13,10,7,22,4,25,14,9,23,15,16,18,17,20,19,8,24,21/E:(3,4)(5,6)(9,10)(11,12)/rA:30nCCCCCCCNCCCCCCCCNCNNSCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N4OS |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8185 |
Area: | 632.798 |
Solvation: | -3.00146 |
Coulombic: | -30.2113 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.61 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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