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Chemical ID: 5287201
Chemical ID:
5287201
Name [?]:
None
SMILES [?]:
CC(C)Cc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)O
InChi [?]:
InChI=1/C23H18ClN3O4S/c1-11(2)9-17-25-26-23(32-17)27-19(12-3-6-14(28)7-4-12)18-20(29)15-10-13(24)5-8-16(15)31-21(18)22(27)30/h3-8,10-11,19,28H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,27,31,18,28,30,19,4,16,2,26,17,29,15,20,5,12,11,13,22,23,8,25,6,7,10,32,14,24,21,9/E:(1,2)(3,4)(6,7)/rA:32cCCCCCNNCSNCCCOCCCCCCOCCOClCCCCCCO/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.238 |
Area: | 667.349 |
Solvation: | -4.44568 |
Coulombic: | -55.4042 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 467.926 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.04 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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