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Chemical ID: 4585369
Chemical ID:
4585369
Name [?]:
2-(4-isobutoxybenzoyl)aminoacetic acid
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)NCC(=O)O
InChi [?]:
InChI=1/C13H17NO4/c1-9(2)8-18-11-5-3-10(4-6-11)13(17)14-7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,8,10,7,11,15,4,2,9,6,16,12,14,17,18,13,5/E:(1,2)(3,4)(5,6)(15,16)/rA:18nCCCCOCCCCCCCONCCOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.17034 |
Area: | 468.636 |
Solvation: | -3.54556 |
Coulombic: | -56.5591 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 251.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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