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Chemical ID: 4270904
Chemical ID:
4270904
Name [?]:
4-(3-carboxypropanoylamino)benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C11H11NO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,14,6,3,11,15,7,10,12,16,17,8,9/E:(1,2)(3,4)(14,15)(16,17)/rA:17nCCCCCCCOONCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO5 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07866 |
Area: | 429.545 |
Solvation: | -3.65995 |
Coulombic: | -71.8893 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 237.209 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 0.26 |
LogP (Chemaxon): | 0.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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