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Chemical ID: 6504337
Chemical ID:
6504337
Name [?]:
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
SMILES [?]:
c1cc(ccc1CCNC(=O)C=CC(=O)O)S(=O)(=O)N
InChi [?]:
InChI=1/C12H14N2O5S/c13-20(18,19)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)(H2,13,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,13,7,8,6,3,10,14,20,9,11,15,16,18,19,17/E:(1,2)(3,4)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCCCNCOCCCOOSOON/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;w12;s13;d14;s14;s3;d17;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O5S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.33083 |
Area: | 496.752 |
Solvation: | -5.08796 |
Coulombic: | -62.218 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 298.316 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | -0.3 |
LogP (Chemaxon): | 0.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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