Chemical ID: 4910194

COc1cc2c(cc1O)N=CC3CCC(N3C2=O)O
Chemical ID:
4910194
Name [?]:
None
SMILES [?]:
COc1cc2c(cc1O)N=CC3CCC(N3C2=O)O
InChi [?]:
InChI=1/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,4,7,11,12,5,6,8,3,15,17,10,16,9,19,18,2/rA:19cCOCCCCCCONCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;s12;s13;s14;s12s15;s5s16;d17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14N2O4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:2
ZAP Information [?]
Total:4.2988
Area:414.931
Solvation:-6.07447
Coulombic:-58.7355
Bond Count [?]
All:21
Single:16
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:262.261
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:0.58
LogP (Chemaxon):0.48

Name Annotations

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Descriptor Annotations

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