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Chemical ID: 4153702
Chemical ID:
4153702
Name [?]:
2-[4-(4-methylphenoxy)butanoylamino]benzoic acid
SMILES [?]:
Cc1ccc(cc1)OCCCC(=O)Nc2ccccc2C(=O)O
InChi [?]:
InChI=1/C18H19NO4/c1-13-8-10-14(11-9-13)23-12-4-7-17(20)19-16-6-3-2-5-15(16)18(21)22/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,17,10,19,16,11,3,7,4,6,9,2,5,20,15,12,21,14,13,22,23,8/E:(8,9)(10,11)(21,22)/rA:23nCCCCCCCOCCCCONCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46086 |
Area: | 538.565 |
Solvation: | -4.00327 |
Coulombic: | -56.0525 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 313.348 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.89 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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