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Chemical ID: 4741772
Chemical ID:
4741772
Name [?]:
2-[2-(allyl-phenylsulfonyl-amino)benzoyl]aminoacetic acid
SMILES [?]:
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c2ccccc2
InChi [?]:
InChI=1/C18H18N2O5S/c1-2-12-20(26(24,25)14-8-4-3-5-9-14)16-11-7-6-10-15(16)18(23)19-13-17(21)22/h2-11H,1,12-13H2,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,8,7,22,26,9,6,3,14,21,10,5,15,11,13,4,16,17,12,19,20,18/E:(4,5)(8,9)(21,22)(24,25)/CRV:26.6/rA:26cCCCNCCCCCCCONCCOOSOOCCCCCC/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s13;s14;d15;s15;s4;d18;d18;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73387 |
Area: | 548.106 |
Solvation: | -3.96879 |
Coulombic: | -58.2493 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 374.412 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.68 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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