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Chemical ID: 7966830
Chemical ID:
7966830
Name [?]:
4-[2-(2-chlorophenyl)-5-(4-chlorophenyl)-pyrazol-3-yl]amino-4-oxo-but-2-enoic acid
SMILES [?]:
c1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)Cl)NC(=O)C=CC(=O)O)Cl
InChi [?]:
InChI=1/C19H13Cl2N3O3/c20-13-7-5-12(6-8-13)15-11-17(22-18(25)9-10-19(26)27)24(23-15)16-4-2-1-3-14(16)21/h1-11H,(H,22,25)(H,26,27)/b10-9+
InChi Info:
AuxInfo=1/1/N:2,1,3,6,13,17,14,16,22,23,9,12,15,4,10,5,8,20,24,18,27,19,11,7,21,25,26/E:(5,6)(7,8)(26,27)/rA:27nCCCCCCNCCCNCCCCCCClNCOCCCOOCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s10;s12;d13;s14;d15;d12s16;s15;s8;s19;d20;s20;d22;s23;d24;s24;s4;/rC:.4695,1.3573,1.0579;1.1799,2.0847,.1204;1.9104,1.4331,-.856;1.9324,.0516,-.898;1.2196,-.6816,.0429;.4875,-.0232,1.022;1.239,-2.082,.0033;.1522,-2.9003,.0743;.5965,-4.1833,.0015;1.9983,-4.1472,-.1176;2.3787,-2.8864,-.1222;2.8929,-5.3261,-.2261;2.3575,-6.6126,-.2209;3.1935,-7.7058,-.3225;4.562,-7.526,-.4291;5.0987,-6.2499,-.4343;4.2705,-5.1502,-.3394;5.6085,-8.9052,-.5561;-1.1741,-2.496,.1993;-2.1435,-3.4133,.3867;-1.8597,-4.5939,.4467;-3.5494,-2.9847,.5192;-4.5156,-3.899,.7061;-5.9203,-3.4707,.8384;-6.2038,-2.2912,.7785;-6.8897,-4.388,1.0259;2.8488,-.7663,-2.1247;
Chemical Details
Atom Count
Formula: | C14H21NO2 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9852 |
Area: | 622.197 |
Solvation: | -3.56977 |
Coulombic: | -55.024 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.23 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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