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Chemical ID: 4898782
Chemical ID:
4898782
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)Cl
InChi [?]:
InChI=1/C23H17Cl2N3O3S/c1-11(2)8-17-26-27-23(32-17)28-19(12-4-3-5-13(24)9-12)18-20(29)15-10-14(25)6-7-16(15)31-21(18)22(28)30/h3-7,9-11,19H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,28,27,29,18,19,4,31,16,2,26,30,17,15,20,5,12,11,13,22,23,8,32,25,6,7,10,14,24,21,9/E:(1,2)/rA:32cCCCCCNNCSNCCCOCCCCCCOCCOClCCCCCCCl/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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17Cl2N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6519 |
Area: | 684.61 |
Solvation: | -3.46334 |
Coulombic: | -40.5326 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 486.371 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.07 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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