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Chemical ID: 4915499
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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