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Chemical ID: 5275865
Chemical ID:
5275865
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(cc5)C(C)(C)C
InChi [?]:
InChI=1/C26H25N3O3S/c1-6-19-27-28-25(33-19)29-21(15-8-10-16(11-9-15)26(3,4)5)20-22(30)17-13-14(2)7-12-18(17)32-23(20)24(29)31/h7-13,21H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,23,31,32,33,2,16,25,29,26,28,17,14,15,24,27,13,18,3,10,9,11,20,21,6,30,4,5,8,12,22,19,7/E:(3,4,5)(8,9)(10,11)/rA:33cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCCCCC/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;s27;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25N3O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6442 |
Area: | 679.02 |
Solvation: | -3.33129 |
Coulombic: | -40.7701 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 459.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.0 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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