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Chemical ID: 5277430
Chemical ID:
5277430
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5cccc(c5)OCC
InChi [?]:
InChI=1/C24H21N3O4S/c1-4-18-25-26-24(32-18)27-20(14-7-6-8-15(12-14)30-5-2)19-21(28)16-11-13(3)9-10-17(16)31-22(19)23(27)29/h6-12,20H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,23,2,31,26,25,27,16,17,14,29,15,24,28,13,18,3,10,9,11,20,21,6,4,5,8,12,22,30,19,7/rA:32cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCOCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8488 |
Area: | 661.409 |
Solvation: | -4.68641 |
Coulombic: | -46.4381 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 447.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.52 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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