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Chemical ID: 5754694
Chemical ID:
5754694
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)CC3CCC(C3=N2)O
InChi [?]:
InChI=1/C12H13NO/c14-11-6-5-9-7-8-3-1-2-4-10(8)13-12(9)11/h1-4,9,11,14H,5-7H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,9,10,7,5,8,4,11,12,13,14/rA:14cCCCCCCCCCCCCNO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s8s11;s4d12;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.89718 |
Area: | 344.228 |
Solvation: | -2.70852 |
Coulombic: | -22.3088 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 187.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.96 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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