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Chemical ID: 7181669
Chemical ID:
7181669
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)[nH+]c3n2c(=O)c(=Cc4ccc(o4)c5cccc(c5Cl)Cl)s3
InChi [?]:
InChI=1/C20H10Cl2N2O2S/c21-13-5-3-4-12(18(13)22)16-9-8-11(26-16)10-17-19(25)24-15-7-2-1-6-14(15)23-20(24)27-17/h1-10H/p+1
InChi Info:
AuxInfo=1/1/N:1,2,21,20,22,6,3,15,16,13,14,19,23,5,4,17,12,24,10,8,26,25,7,9,11,18,27/rA:27nCCCCCCN+CNCOCCCCCCOCCCCCCClClS/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s23;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H11Cl2N2O2S+ |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.9481 |
Area: | 577.867 |
Solvation: | -32.3948 |
Coulombic: | -20.6647 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 414.285 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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