Chemical ID: 4555940

COc1ccc2c(c1)c3c([nH]2)C(NCC3)C(=O)O
Chemical ID:
4555940
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)C(NCC3)C(=O)O
InChi [?]:
InChI=1/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,4,5,15,14,8,3,9,7,6,10,12,16,13,11,17,18,2/E:(16,17)/rA:18cCOCCCCCCCCNCNCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s9s14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H14N2O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:6.34467
Area:410.564
Solvation:-3.91944
Coulombic:-53.3084
Bond Count [?]
All:20
Single:15
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:246.262
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:0.62
LogP (Chemaxon):-1.25

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