Chemical ID: 4246606

COC(=O)C1Cc2c3ccccc3[nH]c2CN1
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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