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Chemical ID: 7041841
Chemical ID:
7041841
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nc(c(s5)C)C
InChi [?]:
InChI=1/C27H26N2O5S/c1-5-13-33-20-12-11-17(14-21(20)32-6-2)23-22-24(30)18-9-7-8-10-19(18)34-25(22)26(31)29(23)27-28-15(3)16(4)35-27/h7-12,14,23H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,35,34,2,12,20,21,19,22,7,6,3,9,31,32,8,18,23,5,10,15,14,16,25,26,29,30,28,17,27,11,4,24,33/rA:35cCCCOCCCCCCOCCCCCOCCCCCCOCCONCNCCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O5S |
All Atoms: | 61 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4285 |
Area: | 718.307 |
Solvation: | -6.52914 |
Coulombic: | -54.5292 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 490.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.41 |
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.
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