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Chemical ID: 4168367
Chemical ID:
4168367
Name [?]:
2-(3-carboxypropylcarbamoyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)NCCCC(=O)O)C(=O)O
InChi [?]:
InChI=1/C12H13NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,16)(H,14,15)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,11,6,3,12,10,5,4,13,7,16,9,14,15,8,17,18/E:(14,15)(17,18)/rA:18nCCCCCCCONCCCCOOCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;d13;s13;s4;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07665 |
Area: | 449.451 |
Solvation: | -4.15963 |
Coulombic: | -73.8104 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 251.235 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 0.94 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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