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Chemical ID: 4389800
Chemical ID:
4389800
Name [?]:
None
SMILES [?]:
CC1(c2c(c3ccccc3[nH]2)-c4c(ccc5c4oc(=O)cc5)O1)C
InChi [?]:
InChI=1/C20H15NO3/c1-20(2)19-16(12-5-3-4-6-13(12)21-19)17-14(24-20)9-7-11-8-10-15(22)23-18(11)17/h3-10,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,7,8,6,9,15,22,14,21,16,5,10,13,19,4,12,17,3,2,11,20,18,23/E:(1,2)/rA:24nCCCCCCCCCCNCCCCCCOCOCCOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;d13;s14;d15;d12s16;s17;s18;d19;s19;s16d21;s2s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.54452 |
Area: | 459.984 |
Solvation: | -2.95507 |
Coulombic: | -39.5506 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 317.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.03 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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