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Chemical ID: 4341872
Chemical ID:
4341872
Name [?]:
2-[2-(2-furylcarbonylamino)benzoyl]amino-3-(4-hydroxyphenyl)-propanoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)c3ccco3
InChi [?]:
InChI=1/C21H18N2O6/c24-14-9-7-13(8-10-14)12-17(21(27)28)23-19(25)15-4-1-2-5-16(15)22-20(26)18-6-3-11-29-18/h1-11,17,24H,12H2,(H,22,26)(H,23,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,6,3,26,13,17,14,16,28,11,12,15,5,4,10,25,7,23,19,22,9,18,8,24,20,21,29/E:(7,8)(9,10)(27,28)/rA:29cCCCCCCCONCCCCCCCCOCOONCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s10;d19;s19;s4;s22;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79013 |
Area: | 611.658 |
Solvation: | -5.50132 |
Coulombic: | -95.1465 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.378 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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