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Chemical ID: 5641893
Chemical ID:
5641893
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-(p-tolylmethylene)oxazol-5-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)OC(=N2)c3cc(ccc3OC)Br
InChi [?]:
InChI=1/C18H14BrNO3/c1-11-3-5-12(6-4-11)9-15-18(21)23-17(20-15)14-10-13(19)7-8-16(14)22-2/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,3,7,4,6,18,19,8,16,2,5,17,15,9,20,13,10,23,14,11,21,12/E:(3,4)(5,6)/rA:23nCCCCCCCCCCOOCNCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;s9d13;s13;s15;d16;s17;d18;d15s19;s20;s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14BrNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7961 |
Area: | 515.197 |
Solvation: | -3.08382 |
Coulombic: | -35.1639 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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