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Chemical ID: 5094531
Chemical ID:
5094531
Name [?]:
None
SMILES [?]:
CC1(C=Cc2c(c3ccccc3nc2O)O1)C
InChi [?]:
InChI=1/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,9,10,8,11,4,3,7,5,12,6,14,2,13,15,16/E:(1,2)/rA:17nCCCCCCCCCCCCNCOOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;s9;d10;s7s11;d12;d5s13;s14;s2s6;s2;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.23464 |
Area: | 382.542 |
Solvation: | -2.32891 |
Coulombic: | -32.0677 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 227.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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