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Chemical ID: 6762878
Chemical ID:
6762878
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C20H12BrN3O3S/c1-10-22-23-20(28-10)24-16(11-6-8-12(21)9-7-11)15-17(25)13-4-2-3-5-14(13)27-18(15)19(24)26/h2-9,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,23,27,24,26,2,22,25,12,17,9,8,10,19,20,5,28,3,4,7,11,21,18,6/E:(6,7)(8,9)/rA:28cCCNNCSNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12BrN3O3S |
All Atoms: | 40 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0716 |
Area: | 578.008 |
Solvation: | -3.37857 |
Coulombic: | -39.5999 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 454.298 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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