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Chemical ID: 6515552
Chemical ID:
6515552
Name [?]:
5-[3-(4-carboxybutylcarbamoyl)benzoyl]aminopentanoic acid
SMILES [?]:
c1cc(cc(c1)C(=O)NCCCCC(=O)O)C(=O)NCCCCC(=O)O
InChi [?]:
InChI=1/C18H24N2O6/c21-15(22)8-1-3-10-19-17(25)13-6-5-7-14(12-13)18(26)20-11-4-2-9-16(23)24/h5-7,12H,1-4,8-11H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:12,22,11,21,1,6,2,13,23,10,20,4,5,3,14,24,7,17,9,19,15,16,25,26,8,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/gE:(1,2)(3,4)/rA:26nCCCCCCCONCCCCCOOCONCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;d14;s14;s3;d17;s17;s19;s20;s21;s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8074 |
Area: | 658.106 |
Solvation: | -5.64521 |
Coulombic: | -94.4422 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 364.393 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 1.34 |
LogP (Chemaxon): | 0.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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