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Chemical ID: 4854657
Chemical ID:
4854657
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChi [?]:
InChI=1/C22H16N2O5S/c1-27-15-8-7-12(11-16(15)28-2)18-17-19(25)13-5-3-4-6-14(13)29-20(17)21(26)24(18)22-23-9-10-30-22/h3-11,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,5,4,28,29,7,6,15,20,3,8,12,11,13,22,23,26,27,25,14,24,2,9,21,30/rA:30cCOCCCCCCOCCCCOCCCCCCOCCONCNCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16N2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.87462 |
Area: | 592.678 |
Solvation: | -6.94234 |
Coulombic: | -53.4556 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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