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Chemical ID: 7041969
Chemical ID:
7041969
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C(C)C
InChi [?]:
InChI=1/C27H25N3O5S/c1-5-13-34-19-12-11-16(14-20(19)33-6-2)22-21-23(31)17-9-7-8-10-18(17)35-24(21)26(32)30(22)27-29-28-25(36-27)15(3)4/h5,7-12,14-15,22H,1,6,13H2,2-4H3
InChi Info:
AuxInfo=1/0/N:13,1,35,36,12,2,20,21,19,22,7,8,11,5,34,6,18,23,9,4,15,14,16,25,32,26,29,31,30,28,17,27,3,10,24,33/E:(3,4)/rA:36cCCOCCCCCCOCCCCCCOCCCCCCOCCONCNNCSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O5S |
All Atoms: | 61 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8228 |
Area: | 740.868 |
Solvation: | -6.69886 |
Coulombic: | -55.223 |
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: | 4.64 |
LogP (Chemaxon): | 4.31 |
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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