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Chemical ID: 5633338
Chemical ID:
5633338
Name [?]:
methyl 4-(6-methylbenzooxazol-2-yl)benzoate
SMILES [?]:
Cc1ccc2c(c1)oc(n2)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C16H13NO3/c1-10-3-8-13-14(9-10)20-15(17-13)11-4-6-12(7-5-11)16(18)19-2/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,12,16,13,15,4,7,2,11,14,5,6,9,17,10,18,19,8/E:(4,5)(6,7)/rA:20nCCCCCCCOCNCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5d9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41946 |
Area: | 464.181 |
Solvation: | -2.18506 |
Coulombic: | -36.1703 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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