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Chemical ID: 7966907
Chemical ID:
7966907
Name [?]:
7-amino-3-(4-methoxyphenyl)-5-methyl-9-oxa-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxylic acid
SMILES [?]:
Cc1cc(nc2c1c(c(o2)C(=O)O)N)c3ccc(cc3)OC
InChi [?]:
InChI=1/C16H14N2O4/c1-8-7-11(9-3-5-10(21-2)6-4-9)18-15-12(8)13(17)14(22-15)16(19)20/h3-7H,17H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,22,16,20,17,19,3,2,15,18,4,7,8,9,6,11,14,5,12,13,21,10/E:(3,4)(5,6)(19,20)/rA:22nCCCCNCCCCOCOONCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s8;s4;s15;d16;s17;d18;d15s19;s18;s21;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0061,-.7004,-1.1775;.0252,-2.0974,-1.1477;.0395,-2.7632,-.0018;.0363,-2.1352,1.165;.0233,-.7278,1.198;.0231,-.3561,2.6164;.0359,-1.548,3.3143;.0482,-2.5785,2.4375;.0403,-1.6716,4.7218;.0326,-.6747,5.4204;.0531,-2.8954,5.2919;.0131,.9233,3.1458;.029,-2.85,-2.4237;.0195,-2.1653,-3.6391;.0235,-2.8686,-4.8246;.0366,-4.2573,-4.81;.0457,-4.9421,-3.6017;.0479,-4.2448,-2.4126;.0401,-4.9473,-5.9799;.054,-6.3354,-5.6407;
Chemical Details
Atom Count
Formula: | C7H17NO2 |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.14882 |
Area: | 482.919 |
Solvation: | -3.92416 |
Coulombic: | -66.5326 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.293 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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