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Chemical ID: 7081660
Chemical ID:
7081660
Name [?]:
None
SMILES [?]:
CCCCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nccs5)C
InChi [?]:
InChI=1/C25H22N2O4S/c1-3-4-11-30-17-7-5-6-16(14-17)21-20-22(28)18-13-15(2)8-9-19(18)31-23(20)24(29)27(21)25-26-10-12-32-25/h5-10,12-14,21H,3-4,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,3,8,9,7,19,20,29,4,30,17,11,18,10,6,16,21,13,12,14,23,24,27,28,26,15,25,5,22,31/rA:32cCCCCOCCCCCCCCCOCCCCCCOCCONCNCCSC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;d27;s28;d29;s27s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4S |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8545 |
Area: | 665.396 |
Solvation: | -4.78034 |
Coulombic: | -48.0727 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.26 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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