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Chemical ID: 7218232
Chemical ID:
7218232
Name [?]:
2-[2-cyano-3-[5-(4-sulfamoylphenyl)-2-furyl]-prop-2-enoyl]aminobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)[O-])NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)C#N
InChi [?]:
InChI=1/C21H15N3O6S/c22-12-14(20(25)24-18-4-2-1-3-17(18)21(26)27)11-15-7-10-19(30-15)13-5-8-16(9-6-13)31(23,28)29/h1-11H,(H,24,25)(H,26,27)(H2,23,28,29)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,21,25,16,22,24,17,14,30,20,13,15,23,5,4,18,11,7,31,29,10,12,8,9,27,28,19,26/E:(5,6)(8,9)(26,27)(28,29)/CRV:31.6/rA:31nCCCCCCCOO-NCOCCCCCCOCCCCCCSOONCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;d26;d26;s26;s13;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N3O6S- |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.1683 |
Area: | 637.673 |
Solvation: | -45.1101 |
Coulombic: | -48.0142 |
Bond Count [?]
All: | 33 |
Single: | 19 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.418 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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