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Chemical ID: 6495195
Chemical ID:
6495195
Name [?]:
3-methyl-6-phenyl-4,5-dihydrobenzo[d]isoxazole
SMILES [?]:
Cc1c2c(on1)C=C(CC2)c3ccccc3
InChi [?]:
InChI=1/C14H13NO/c1-10-13-8-7-12(9-14(13)16-15-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,9,10,7,2,11,8,3,4,6,5/E:(3,4)(5,6)/rA:16nCCCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s4;d7;s8;s3s9;s8;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.73263 |
Area: | 388.62 |
Solvation: | -1.98288 |
Coulombic: | -5.36759 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 211.259 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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