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Chemical ID: 4259059
Chemical ID:
4259059
Name [?]:
4-oxo-4-pyren-1-yl-butanoic acid
SMILES [?]:
c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,14,4,5,7,15,8,16,19,20,3,13,6,9,10,17,21,12,11,18,22,23/E:(22,23)/rA:23nCCCCCCCCCCCCCCCCCOCCCOO/rB:s1;d2;s3;d4;s5;s6;d7;s8;d9;d6s10;s3s11;d12;d1s13;s13;s10d15;s9;d17;s17;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1655 |
Area: | 483.586 |
Solvation: | -2.92416 |
Coulombic: | -35.8161 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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