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Chemical ID: 5854353
Chemical ID:
5854353
Name [?]:
2-(benzo[1,3]dioxol-5-ylmethylene)cyclopentan-1-one
SMILES [?]:
c1cc2c(cc1C=C3CCCC3=O)OCO2
InChi [?]:
InChI=1/C13H12O3/c14-11-3-1-2-10(11)6-9-4-5-12-13(7-9)16-8-15-12/h4-7H,1-3,8H2
InChi Info:
AuxInfo=1/0/N:10,9,11,1,2,7,5,15,6,8,12,3,4,13,16,14/rA:16nCCCCCCCCCCCCOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;s10;s8s11;d12;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.27455 |
Area: | 383.479 |
Solvation: | -3.31243 |
Coulombic: | -24.402 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 216.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.84 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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