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Chemical ID: 4910194
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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Experimental Annotations
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Descriptor Annotations
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