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Chemical ID: 5725959
Chemical ID:
5725959
Name [?]:
4-[[2-[4-(m-tolyl)-2,3,5,6-tetrahydropyrazin-1-yl]-4-oxo-thiazol-5-ylidene]methyl]-2-nitro-phenolate
SMILES [?]:
Cc1cccc(c1)[NH+]2CCN(CC2)C3=NC(=O)C(=Cc4ccc(c(c4)N(=O)=O)[O-])S3
InChi [?]:
InChI=1/C21H20N4O4S/c1-14-3-2-4-16(11-14)23-7-9-24(10-8-23)21-22-20(27)19(30-21)13-15-5-6-18(26)17(12-15)25(28)29/h2-6,11-13,26H,7-10H2,1H3
InChi Info:
AuxInfo=1/1/N:1,4,3,5,21,22,9,13,10,12,7,25,19,2,20,6,24,23,18,16,14,15,8,11,26,29,17,27,28,30/E:(7,8)(9,10)(28,29)/CRV:25.5/rA:30nCCCCCCCN+CCNCCCNCOCCCCCCCCNOOO-S/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s8s12;s11;d14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;d26;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -52.9727 |
Area: | 636.554 |
Solvation: | -68.8865 |
Coulombic: | -2.17341 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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