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Chemical ID: 6822113
Chemical ID:
6822113
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Cl)C(=O)C
InChi [?]:
InChI=1/C23H15ClN2O4S/c1-11-21(12(2)27)31-23(25-11)26-18(13-7-9-14(24)10-8-13)17-19(28)15-5-3-4-6-16(15)30-20(17)22(26)29/h3-10,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,14,15,13,16,23,27,24,26,2,29,22,25,12,17,9,8,10,19,3,20,5,28,6,7,30,11,21,18,4/E:(7,8)(9,10)/rA:31cCCCSCNNCCCOCCCCCCOCCOCCCCCCClCOC/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;s25;s3;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15ClN2O4S |
All Atoms: | 46 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6785 |
Area: | 628.996 |
Solvation: | -4.04636 |
Coulombic: | -48.475 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.895 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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