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Chemical ID: 4246606
Chemical ID:
4246606
Name [?]:
None
SMILES [?]:
COC(=O)C1Cc2c3ccccc3[nH]c2CN1
InChi [?]:
InChI=1/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,12,6,16,8,7,13,5,15,3,17,14,4,2/rA:17cCOCOCCCCCCCCCNCCN/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;d7s14;s15;s5s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.44318 |
Area: | 404.692 |
Solvation: | -2.6741 |
Coulombic: | -38.7362 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 230.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.27 |
LogP (Chemaxon): | 1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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