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Chemical ID: 7964708
Chemical ID:
7964708
Name [?]:
3-(3-acetyl-5-phenyl-2H-1,3,4-oxadiazol-2-yl)-6-chloro-chromen-4-one
SMILES [?]:
CC(=O)N1C(OC(=N1)c2ccccc2)c3coc4ccc(cc4c3=O)Cl
InChi [?]:
InChI=1/C19H13ClN2O4/c1-11(23)22-19(26-18(21-22)12-5-3-2-4-6-12)15-10-25-16-8-7-13(20)9-14(16)17(15)24/h2-10,19H,1H3/t19-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,12,11,13,10,14,20,19,22,16,2,9,21,23,15,18,24,7,5,26,8,4,3,25,17,6/E:(3,4)(5,6)/it:im/rA:26cCCONCOCNCCCCCCCCOCCCCCCCOCl/rB:s1;d2;s2;s4;s5;s6;s4d7;s7;s9;d10;s11;d12;d9s13;s5;d15;s16;s17;s18;d19;s20;d21;d18s22;s15s23;d24;s21;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;1.061,-.5964,-.0113;-1.1558,-.6938,.0094;-1.3233,-2.1576,.0091;-2.7453,-2.3497,.0193;-3.3261,-1.128,.0248;-2.457,-.1703,.0251;-4.788,-.9122,.0357;-5.6578,-2.004,.0468;-7.0214,-1.7955,.0574;-7.5275,-.5078,.0571;-6.671,.5788,.0462;-5.3053,.3844,.0408;-.701,-2.7598,1.2424;-.3783,-1.9776,2.2885;.1751,-2.4555,3.408;.4536,-3.7647,3.5749;1.0289,-4.2293,4.7517;1.3039,-5.5717,4.8993;1.0123,-6.4711,3.8823;.4419,-6.0303,2.7071;.159,-4.6748,2.547;-.457,-4.157,1.31;-.7405,-4.897,.3835;1.3678,-8.1574,4.0913;
Chemical Details
Atom Count
Formula: | C10H8ClNO |
All Atoms: | 39 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7782 |
Area: | 562.56 |
Solvation: | -3.28584 |
Coulombic: | -42.259 |
Bond Count [?]
All: | 42 |
Single: | 32 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 368.77 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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