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Chemical ID: 6733363
Chemical ID:
6733363
Name [?]:
5-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-benzoate
SMILES [?]:
Cc1ccc(n1c2ccc(c(c2)C(=O)[O-])O)C
InChi [?]:
InChI=1/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-12(15)11(7-10)13(16)17/h3-7,15H,1-2H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,3,4,8,9,12,2,5,7,11,10,13,6,16,14,15/E:(1,2)(3,4)(8,9)(16,17)/rA:17nCCCCCNCCCCCCCOO-OC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s10;s5;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12NO3- |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.8436 |
Area: | 401.814 |
Solvation: | -44.889 |
Coulombic: | -18.5589 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 230.239 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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