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Chemical ID: 7079141
Chemical ID:
7079141
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)c4nnc(s4)C)c5cccc(c5)OCCC(C)C
InChi [?]:
InChI=1/C27H27N3O4S/c1-14(2)9-10-33-19-8-6-7-18(13-19)23-22-24(31)20-11-15(3)16(4)12-21(20)34-25(22)26(32)30(23)27-29-28-17(5)35-27/h6-8,11-14,23H,9-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:34,35,1,8,23,26,25,27,32,31,3,6,29,33,2,7,21,24,28,4,5,11,14,12,10,16,18,20,19,15,13,17,30,9,22/E:(1,2)/rA:35cCCCCCCCCOCCCOCNCOCNNCSCCCCCCCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;d18;s19;d20;s18s21;s21;s14;s24;d25;s26;d27;d24s28;s28;s30;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O4S |
All Atoms: | 62 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5203 |
Area: | 727.18 |
Solvation: | -4.65914 |
Coulombic: | -46.7926 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 489.587 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.14 |
LogP (Chemaxon): | 4.76 |
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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