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Chemical ID: 7081325
Chemical ID:
7081325
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(c(c5)OCC)OCC=C
InChi [?]:
InChI=1/C27H25N3O5S/c1-5-12-34-19-11-9-16(14-20(19)33-7-3)23-22-24(31)17-13-15(4)8-10-18(17)35-25(22)26(32)30(23)27-29-28-21(6-2)36-27/h5,8-11,13-14,23H,1,6-7,12H2,2-4H3
InChi Info:
AuxInfo=1/0/N:36,1,32,23,35,2,31,16,25,17,26,34,14,29,15,24,13,18,27,28,3,10,9,11,20,21,6,4,5,8,12,22,30,33,19,7/rA:36cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCOCCOCCC/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;s27;s33;s34;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O5S |
All Atoms: | 61 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8756 |
Area: | 743.797 |
Solvation: | -6.71927 |
Coulombic: | -54.5277 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.571 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.22 |
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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