Chemical ID: 4915499

COC1=Cc2ccnc3c2c(c4ccccc4c3O)C1=O
Chemical ID:
4915499
Name [?]:
None
SMILES [?]:
COC1=Cc2ccnc3c2c(c4ccccc4c3O)C1=O
InChi [?]:
InChI=1/C17H11NO3/c1-21-12-8-9-6-7-18-15-13(9)14(17(12)20)10-4-2-3-5-11(10)16(15)19/h2-8,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,6,7,4,5,12,17,3,10,11,9,18,20,8,19,21,2/rA:21nCOCCCCCNCCCCCCCCCCOCO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s12;d13;s14;d15;s12s16;s9d17;s18;s3s11;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11NO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:5.98789
Area:425.128
Solvation:-4.6403
Coulombic:-37.6453
Bond Count [?]
All:24
Single:15
Double:9
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:277.274
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.03
LogP (Chemaxon):2.36

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Experimental Annotations

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Descriptor Annotations

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