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Chemical ID: 4942900
Chemical ID:
4942900
Name [?]:
None
SMILES [?]:
COc1cc2c3ccccc3c(cc2nc1)C(=O)O
InChi [?]:
InChI=1/C15H11NO3/c1-19-9-6-12-10-4-2-3-5-11(10)13(15(17)18)7-14(12)16-8-9/h2-8H,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,8,9,7,10,4,13,16,3,6,11,5,12,14,17,15,18,19,2/E:(17,18)/rA:19nCOCCCCCCCCCCCCNCCOO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s5s13;d14;d3s15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42391 |
Area: | 417.801 |
Solvation: | -3.02111 |
Coulombic: | -41.0482 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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