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Chemical ID: 5634429
Chemical ID:
5634429
Name [?]:
2-[4-(2-carboxyvinyl)phenyl]sulfonylamino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C=CC(=O)O
InChi [?]:
InChI=1/C14H17NO6S/c1-9(2)13(14(18)19)15-22(20,21)11-6-3-10(4-7-11)5-8-12(16)17/h3-9,13,15H,1-2H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,14,16,18,13,17,19,2,15,12,20,4,5,8,21,22,6,7,10,11,9/E:(1,2)(3,4)(6,7)(16,17)(18,19)(20,21)/CRV:22.6/rA:22cCCCCCOONSOOCCCCCCCCCOO/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17NO6S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.04777 |
Area: | 492.825 |
Solvation: | -4.27286 |
Coulombic: | -66.1191 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 327.354 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.32 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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