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Chemical ID: 4976404
Chemical ID:
4976404
Name [?]:
1-methyl-3-(9H-xanthen-9-yl)urea
SMILES [?]:
CNC(=O)NC1c2ccccc2Oc3c1cccc3
InChi [?]:
InChI=1/C15H14N2O2/c1-16-15(18)17-14-10-6-2-4-8-12(10)19-13-9-5-3-7-11(13)14/h2-9,14H,1H3,(H2,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,9,17,10,18,8,16,11,19,7,15,12,14,6,3,2,5,4,13/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:19cCNCONCCCCCCCOCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s6s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.28276 |
Area: | 422.807 |
Solvation: | -2.28742 |
Coulombic: | -44.8738 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.284 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.09 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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