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Chemical ID: 5266991
Chemical ID:
5266991
Name [?]:
3-[2,4-dimethyl-5-[(2-oxoindolin-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILES [?]:
Cc1c(c([nH]c1C=C2c3ccccc3NC2=O)C)CCC(=O)O
InChi [?]:
InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,11,12,10,13,19,20,7,2,4,3,9,8,14,6,21,16,5,15,22,23,17/E:(21,22)/rA:23nCCCCNCCCCCCCCCNCOCCCCOO/rB:s1;s2;d3;s4;d2s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s4;s3;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74987 |
Area: | 511.902 |
Solvation: | -3.04768 |
Coulombic: | -57.8317 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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