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Chemical ID: 4681610
Chemical ID:
4681610
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3c4ccccc4C5C2C5C(=O)N3
InChi [?]:
InChI=1/C17H13NO/c19-17-15-13-9-5-1-3-7-11(9)16(18-17)12-8-4-2-6-10(12)14(13)15/h1-8,13-16H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:2,11,1,10,3,12,6,9,4,13,5,8,15,14,16,7,17,19,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:19cCCCCCCCCCCCCCCCCCON/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s13;s4s14;s14s15;s16;d17;s7s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.76204 |
Area: | 398.97 |
Solvation: | -2.21222 |
Coulombic: | -22.8465 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 247.291 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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