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Chemical ID: 5576158
Chemical ID:
5576158
Name [?]:
3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
SMILES [?]:
COc1cc2c(cc1OC)C(C2)C#N
InChi [?]:
InChI=1/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,12,4,7,13,5,11,6,3,8,14,2,9/rA:14cCOCCCCCCOCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5s11;s11;t13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.39555 |
Area: | 368.885 |
Solvation: | -4.82656 |
Coulombic: | -16.1049 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.211 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.76 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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