Chemical ID: 4781597

c1ccc2c(c1)c(c-3c(n2)CSc4c3cc(cc4)Cl)C(=O)O
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

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Experimental Annotations

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Descriptor Annotations

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