Chemical ID: 4259059

c1cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCC(=O)O
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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