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Chemical ID: 4587862
Chemical ID:
4587862
Name [?]:
2-(4-propoxybenzoyl)aminoacetic acid
SMILES [?]:
CCCOc1ccc(cc1)C(=O)NCC(=O)O
InChi [?]:
InChI=1/C12H15NO4/c1-2-7-17-10-5-3-9(4-6-10)12(16)13-8-11(14)15/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,7,9,6,10,3,14,8,5,15,11,13,16,17,12,4/E:(3,4)(5,6)(14,15)/rA:17nCCCOCCCCCCCONCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61543 |
Area: | 447.314 |
Solvation: | -3.56742 |
Coulombic: | -56.236 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 237.252 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.51 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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