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Chemical ID: 4528605
Chemical ID:
4528605
Name [?]:
None
SMILES [?]:
CCN1c2ccccc2N(C1=CC=c3c(=O)n4c5ccccc5nc4s3)c6ccccc6
InChi [?]:
InChI=1/C26H20N4OS/c1-2-28-21-14-8-9-15-22(21)29(18-10-4-3-5-11-18)24(28)17-16-23-25(31)30-20-13-7-6-12-19(20)27-26(30)32-23/h3-17H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,21,20,6,7,28,32,22,19,5,8,13,12,27,23,18,4,9,14,11,15,25,24,3,10,17,16,26/E:(4,5)(10,11)/rA:32nCCNCCCCCCNCCCCCONCCCCCCNCSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s17d24;s14s25;s10;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20N4OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4436 |
Area: | 637.718 |
Solvation: | -2.49939 |
Coulombic: | -38.5613 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 436.529 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.67 |
LogP (Chemaxon): | 6.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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