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Chemical ID: 6725503
Chemical ID:
6725503
Name [?]:
4-(3-carboxylatopropanoylamino)benzoate
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)/p-2
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:17nCCCCCCCOO-NCOCCCOO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9NO5-2 |
All Atoms: | 26 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -88.9218 |
Area: | 425.24 |
Solvation: | -99.5528 |
Coulombic: | -4.59716 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.7 |
LogP (Chemaxon): | 0.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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