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Chemical ID: 6709344
Chemical ID:
6709344
Name [?]:
4-[2-(3-carboxylatopropanoylamino)phenyl]amino-4-oxo-butanoate
SMILES [?]:
c1ccc(c(c1)NC(=O)CCC(=O)[O-])NC(=O)CCC(=O)[O-]
InChi [?]:
InChI=1/C14H16N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,18,11,19,5,4,8,16,12,20,7,15,9,17,13,14,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/gE:(1,2)(3,4)/rA:22nCCCCCCNCOCCCOO-NCOCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;s4;s15;d16;s16;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2O6-2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -85.3348 |
Area: | 523.904 |
Solvation: | -98.4324 |
Coulombic: | -24.8956 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 306.271 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | -1.69 |
LogP (Chemaxon): | 0.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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