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Chemical ID: 7964680
Chemical ID:
7964680
Name [?]:
6-chloro-4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-oxo-chromene-3-carbonitrile
SMILES [?]:
c1cc(ccc1n2cc(cn2)c3c4cc(ccc4oc(=O)c3C#N)Cl)Cl
InChi [?]:
InChI=1/C19H9Cl2N3O2/c20-12-1-4-14(5-2-12)24-10-11(9-23-24)18-15-7-13(21)3-6-17(15)26-19(25)16(18)8-22/h1-7,9-10H
InChi Info:
AuxInfo=1/0/N:2,4,16,1,5,17,14,23,10,8,9,3,15,6,13,22,18,12,20,26,25,24,11,7,21,19/E:(1,2)(4,5)/rA:26nCCCCCCNCCCNCCCCCCCOCOCCNClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s7d10;s9;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;d12s20;s22;t23;s15;s3;/rC:-.0168,1.3843,.0097;1.1704,2.0899,.0021;2.3781,1.4143,-.0135;2.3995,.0306,-.0211;1.2151,-.6796,-.0137;.0021,-.0041,.002;-1.2014,-.7225,.0101;-2.4368,-.1878,.0198;-3.3391,-1.2352,.0245;-2.5874,-2.433,.0171;-1.3217,-2.1166,.0033;-4.808,-1.1244,.0359;-5.5966,-1.5953,1.186;-4.962,-2.1603,2.2966;-5.7148,-2.5956,3.365;-7.0977,-2.4751,3.3406;-7.735,-1.9198,2.2516;-6.9947,-1.4734,1.1624;-7.6237,-.9298,.0982;-6.9592,-.4831,-.9784;-7.5786,-.0017,-1.9092;-5.5001,-.5614,-1.0465;-4.7946,-.0832,-2.1972;-4.2349,.2962,-3.11;-4.9317,-3.2977,4.7462;3.8687,2.3041,-.0241;
Chemical Details
Atom Count
Formula: | C7H5ClINO2 |
All Atoms: | 35 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4699 |
Area: | 579.324 |
Solvation: | -4.01322 |
Coulombic: | -26.0038 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 382.199 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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