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Chemical ID: 4153865
Chemical ID:
4153865
Name [?]:
2-[4-(4-chlorophenoxy)butanoylamino]benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)NC(=O)CCCOc2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H16ClNO4/c18-12-7-9-13(10-8-12)23-11-3-6-16(20)19-15-5-2-1-4-14(15)17(21)22/h1-2,4-5,7-10H,3,6,11H2,(H,19,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,14,6,3,13,19,21,18,22,15,20,17,5,4,11,7,23,10,12,8,9,16/E:(7,8)(9,10)(21,22)/rA:23nCCCCCCCOONCOCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s11;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74175 |
Area: | 554.716 |
Solvation: | -4.12615 |
Coulombic: | -55.8808 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.766 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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