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Chemical ID: 5761789
Chemical ID:
5761789
Name [?]:
2-[(2-amino-2-carboxy-ethyl)sulfanylmethyl]-5-phenyl-furan-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2cc(c(o2)CSCC(C(=O)O)N)C(=O)O
InChi [?]:
InChI=1/C15H15NO5S/c16-11(15(19)20)7-22-8-13-10(14(17)18)6-12(21-13)9-4-2-1-3-5-9/h1-6,11H,7-8,16H2,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,8,14,12,4,9,15,7,10,20,16,19,21,22,17,18,11,13/E:(2,3)(4,5)(17,18)(19,20)/rA:22cCCCCCCCCCCOCSCCCOONCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;s12;s13;s14;s15;d16;s16;s15;s9;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15NO5S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.27249 |
Area: | 536.478 |
Solvation: | -4.13946 |
Coulombic: | -74.9962 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 321.349 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | -0.58 |
LogP (Chemaxon): | -1.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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