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Chemical ID: 4418051
Chemical ID:
4418051
Name [?]:
5-pentanoylaminobenzene-1,3-dicarboxylic acid
SMILES [?]:
CCCCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C13H15NO5/c1-2-3-4-11(15)14-10-6-8(12(16)17)5-9(7-10)13(18)19/h5-7H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,11,9,13,10,12,8,5,17,14,7,6,18,19,15,16/E:(6,7)(8,9)(12,13)(16,17,18,19)/gE:(2,3)/rA:19nCCCCCONCCCCCCCOOCOO/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s10;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34918 |
Area: | 476.857 |
Solvation: | -3.57226 |
Coulombic: | -73.9142 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 265.262 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.9 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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