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Chemical ID: 5078381
Chemical ID:
5078381
Name [?]:
3-[bis(2-hydroxypropyl)sulfamoyl]benzoic acid
SMILES [?]:
CC(CN(CC(C)O)S(=O)(=O)c1cccc(c1)C(=O)O)O
InChi [?]:
InChI=1/C13H19NO6S/c1-9(15)7-14(8-10(2)16)21(19,20)12-5-3-4-11(6-12)13(17)18/h3-6,9-10,15-16H,7-8H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,7,14,15,13,17,3,5,2,6,16,12,18,4,21,8,19,20,10,11,9/E:(1,2)(7,8)(9,10)(15,16)(17,18)(19,20)/CRV:21.6/rA:21cCCCNCCCOSOOCCCCCCCOOO/rB:s1;s2;s3;s4;s5;s6;s6;s4;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;d18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO6S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.90999 |
Area: | 491.549 |
Solvation: | -5.37875 |
Coulombic: | -66.659 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 317.359 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.23 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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