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Chemical ID: 4910544
Chemical ID:
4910544
Name [?]:
2-[2-(4-chlorophenyl)benzooxazol-5-yl]propanoic acid
SMILES [?]:
CC(c1ccc2c(c1)nc(o2)c3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,13,17,4,14,16,5,8,2,12,3,15,7,6,10,19,18,9,20,21,11/E:(2,3)(5,6)(19,20)/rA:21cCCCCCCCCNCOCCCCCCClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;d13;s14;d15;d12s16;s15;s2;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClNO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.77238 |
Area: | 494.349 |
Solvation: | -2.58635 |
Coulombic: | -42.912 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 301.724 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.42 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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