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Chemical ID: 7081286
Chemical ID:
7081286
Name [?]:
None
SMILES [?]:
CCCOc1cccc(c1)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nnc(s5)CC
InChi [?]:
InChI=1/C24H21N3O4S/c1-3-12-30-15-9-7-8-14(13-15)20-19-21(28)16-10-5-6-11-17(16)31-22(19)23(29)27(20)24-26-25-18(4-2)32-24/h5-11,13,20H,3-4,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,31,17,18,7,8,6,16,19,3,10,9,5,15,20,29,12,11,13,22,23,26,28,27,25,14,24,4,21,30/rA:32cCCCOCCCCCCCCCOCCCCCCOCCONCNNCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;d26;s27;d28;s26s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O4S |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9115 |
Area: | 663.258 |
Solvation: | -4.67 |
Coulombic: | -47.1292 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.44 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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