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Chemical ID: 4897092
Chemical ID:
4897092
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)Cl
InChi [?]:
InChI=1/C23H18ClN3O4S/c1-3-10-30-15-7-4-13(5-8-15)19-18-20(28)16-11-14(24)6-9-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-9,11,19H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,7,9,18,6,10,19,3,16,29,8,17,5,15,20,12,11,13,22,23,26,32,28,27,25,14,24,4,21,30/E:(4,5)(7,8)/rA:32cCCCOCCCCCCCCCOCCCCCCOCCONCNNCSCCl/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;s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1179 |
Area: | 674.347 |
Solvation: | -4.74074 |
Coulombic: | -46.2202 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.926 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.81 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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