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Chemical ID: 3990480
Chemical ID:
3990480
Name [?]:
5-(1-adamantylsulfamoyl)-2-chloro-benzoic acid
SMILES [?]:
c1cc(c(cc1S(=O)(=O)NC23CC4CC(C2)CC(C4)C3)C(=O)O)Cl
InChi [?]:
InChI=1/C17H20ClNO4S/c18-15-2-1-13(6-14(15)16(20)21)24(22,23)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12,19H,3-5,7-9H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,14,17,19,5,16,12,20,15,13,18,6,4,3,21,11,24,10,22,23,8,9,7/E:(3,4,5)(7,8,9)(10,11,12)(20,21)(22,23)/CRV:24.6/rA:24nCCCCCCSOONCCCCCCCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s4;d21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20ClNO4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63301 |
Area: | 497.127 |
Solvation: | -2.79515 |
Coulombic: | -39.7153 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.864 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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