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Chemical ID: 5270935
Chemical ID:
5270935
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)OC
InChi [?]:
InChI=1/C21H14ClN3O4S/c1-10-23-24-21(30-10)25-17(11-3-6-13(28-2)7-4-11)16-18(26)14-9-12(22)5-8-15(14)29-19(16)20(25)27/h3-9,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,24,28,15,25,27,16,13,2,23,14,26,12,17,9,8,10,19,20,5,22,3,4,7,11,21,29,18,6/E:(3,4)(6,7)/rA:30cCCNNCSNCCCOCCCCCCOCCOClCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14ClN3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.643 |
Area: | 621.195 |
Solvation: | -4.88682 |
Coulombic: | -45.4818 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 439.872 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.03 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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