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Chemical ID: 5403781
Chemical ID:
5403781
Name [?]:
3-(1-adamantylsulfamoyl)benzoic acid
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)NC23CC4CC(C2)CC(C4)C3)C(=O)O
InChi [?]:
InChI=1/C17H21NO4S/c19-16(20)14-2-1-3-15(7-14)23(21,22)18-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13,18H,4-6,8-10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,17,19,4,16,12,20,15,13,18,3,5,21,11,10,22,23,8,9,7/E:(4,5,6)(8,9,10)(11,12,13)(19,20)(21,22)/CRV:23.6/rA:23nCCCCCCSOONCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s14;s11s15;s15;s17;s13s18;s11s18;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31024 |
Area: | 474.112 |
Solvation: | -2.54255 |
Coulombic: | -40.5969 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.419 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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