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Chemical ID: 5291801
Chemical ID:
5291801
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nccs5)Cl
InChi [?]:
InChI=1/C23H17ClN2O4S/c1-2-10-29-15-6-3-13(4-7-15)19-18-20(27)16-12-14(24)5-8-17(16)30-21(18)22(28)26(19)23-25-9-11-31-23/h3-9,11-12,19H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,9,18,6,10,19,28,3,29,16,8,17,5,15,20,12,11,13,22,23,26,31,27,25,14,24,4,21,30/E:(3,4)(6,7)/rA:31cCCCOCCCCCCCCCOCCCCCCOCCONCNCCSCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;d26;s27;d28;s26s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClN2O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4276 |
Area: | 650.247 |
Solvation: | -4.8286 |
Coulombic: | -47.5939 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.911 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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