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Chemical ID: 7368247
Chemical ID:
7368247
Name [?]:
5-(2,4-dichlorophenyl)-2-(4-sulfamoylphenyl)-pyrazole-3-carboxylic acid
SMILES [?]:
c1cc(ccc1n2c(cc(n2)c3ccc(cc3Cl)Cl)C(=O)O)S(=O)(=O)N
InChi [?]:
InChI=1/C16H11Cl2N3O4S/c17-9-1-6-12(13(18)7-9)14-8-15(16(22)23)21(20-14)10-2-4-11(5-3-10)26(19,24)25/h1-8H,(H,22,23)(H2,19,24,25)
InChi Info:
AuxInfo=1/1/N:14,1,5,2,4,13,16,9,15,6,3,12,17,10,8,20,19,18,26,11,7,21,22,24,25,23/E:(2,3)(4,5)(22,23)(24,25)/CRV:26.6/rA:26nCCCCCCNCCCNCCCCCCClClCOOSOON/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s17;s15;s8;d20;s20;s3;d23;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11Cl2N3O4S |
All Atoms: | 37 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3548 |
Area: | 574.285 |
Solvation: | -4.00233 |
Coulombic: | -49.4346 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.248 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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