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Chemical ID: 5289807
Chemical ID:
5289807
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccccc5
InChi [?]:
InChI=1/C23H18FN3O3S/c1-12(2)10-17-25-26-23(31-17)27-19(13-6-4-3-5-7-13)18-20(28)15-11-14(24)8-9-16(15)30-21(18)22(27)29/h3-9,11-12,19H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,29,28,30,27,31,18,19,4,16,2,26,17,15,20,5,12,11,13,22,23,8,25,6,7,10,14,24,21,9/E:(1,2)(4,5)(6,7)/rA:31cCCCCCNNCSNCCCOCCCCCCOCCOFCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s17;s11;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18FN3O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1837 |
Area: | 620.451 |
Solvation: | -4.32758 |
Coulombic: | -42.968 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.472 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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