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Chemical ID: 5236706
Chemical ID:
5236706
Name [?]:
2-benzo[1,3]dioxol-5-ylhept-6-enenitrile
SMILES [?]:
C=CCCCC(C#N)c1ccc2c(c1)OCO2
InChi [?]:
InChI=1/C14H15NO2/c1-2-3-4-5-12(9-15)11-6-7-13-14(8-11)17-10-16-13/h2,6-8,12H,1,3-5,10H2
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,10,11,14,7,16,9,6,12,13,8,17,15/rA:17cCCCCCCCNCCCCCCOCO/rB:d1;s2;s3;s4;s5;s6;t7;s6;s9;d10;s11;d12;d9s13;s13;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05589 |
Area: | 443.486 |
Solvation: | -3.03125 |
Coulombic: | -21.6476 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 229.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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