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Chemical ID: 4358837
Chemical ID:
4358837
Name [?]:
None
SMILES [?]:
c1ccc-2c(c1)-c3cccc4c3c2n[nH]c4=O
InChi [?]:
InChI=1/C14H8N2O/c17-14-11-7-3-6-9-8-4-1-2-5-10(8)13(12(9)11)15-16-14/h1-7H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,9,6,3,8,10,5,7,4,11,12,13,16,14,15,17/rA:17nCCCCCCCCCCCCCNNCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;d13;s14;s11s15;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.70347 |
Area: | 372.293 |
Solvation: | -1.60386 |
Coulombic: | -22.5183 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 220.226 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.75 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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