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Chemical ID: 4781597
Chemical ID:
4781597
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(c-3c(n2)CSc4c3cc(cc4)Cl)C(=O)O
InChi [?]:
InChI=1/C17H10ClNO2S/c18-9-5-6-14-11(7-9)15-13(8-22-14)19-12-4-2-1-3-10(12)16(15)17(20)21/h1-7H,8H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,17,18,15,11,16,5,14,4,9,13,8,7,20,19,10,21,22,12/E:(20,21)/rA:22nCCCCCCCCCNCSCCCCCCClCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;s8s13;d14;s15;d16;d13s17;s16;s7;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClNO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61615 |
Area: | 465.267 |
Solvation: | -2.01552 |
Coulombic: | -35.053 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 327.786 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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