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Chemical ID: 5240266
Chemical ID:
5240266
Name [?]:
2-(3,10-dimethyl-8-oxa-2,9-diazabicyclo[5.3.0]deca-2,9,11-trien-5-yl)phenol
SMILES [?]:
Cc1c2c(on1)CC(CC(=N2)C)c3ccccc3O
InChi [?]:
InChI=1/C15H16N2O2/c1-9-7-11(12-5-3-4-6-13(12)18)8-14-15(16-9)10(2)17-19-14/h3-6,11,18H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:12,1,15,16,14,17,9,7,10,2,8,13,18,4,3,11,6,19,5/rA:19cCCCCONCCCCNCCCCCCCO/rB:s1;s2;d3;s4;d2s5;s4;s7;s8;s9;s3d10;s10;s8;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.9763 |
Area: | 436.263 |
Solvation: | -2.93028 |
Coulombic: | -25.1807 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.05 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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