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Chemical ID: 4246271
Chemical ID:
4246271
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)C
InChi [?]:
InChI=1/C25H21N3O5S/c1-4-12-32-18-11-10-15(13-19(18)31-5-2)21-20-22(29)16-8-6-7-9-17(16)33-23(20)24(30)28(21)25-27-26-14(3)34-25/h4,6-11,13,21H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:13,1,34,12,2,20,21,19,22,7,8,11,5,32,6,18,23,9,4,15,14,16,25,26,29,31,30,28,17,27,3,10,24,33/rA:34cCCOCCCCCCOCCCCCCOCCCCCCOCCONCNNCSC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21N3O5S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6031 |
Area: | 695.464 |
Solvation: | -6.78351 |
Coulombic: | -54.2028 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.517 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 3.12 |
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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