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Chemical ID: 4859095
Chemical ID:
4859095
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(c(c5)Cl)Cl)C
InChi [?]:
InChI=1/C22H14Cl2N2O3S/c1-10-11(2)30-22(25-10)26-18(12-7-8-14(23)15(24)9-12)17-19(27)13-5-3-4-6-16(13)29-20(17)21(26)28/h3-9,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,14,15,13,16,23,24,27,2,3,22,12,25,26,17,9,8,10,19,20,5,29,28,6,7,11,21,18,4/rA:30cCCCSCNNCCCOCCCCCCOCCOCCCCCCClClC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s8;s22;d23;s24;d25;d22s26;s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14Cl2N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2514 |
Area: | 626.551 |
Solvation: | -3.41241 |
Coulombic: | -41.3455 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 457.33 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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