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Chemical ID: 5238321
Chemical ID:
5238321
Name [?]:
None
SMILES [?]:
CC(C)c1c(c2cc3c(cc2nn1)c4ccccc4o3)N
InChi [?]:
InChI=1/C17H15N3O/c1-9(2)17-16(18)12-8-15-11(7-13(12)19-20-17)10-5-3-4-6-14(10)21-15/h3-9H,1-2H3,(H2,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,18,10,7,2,14,9,6,11,19,8,5,4,21,12,13,20/E:(1,2)/rA:21nCCCCCCCCCCCNNCCCCCCON/rB:s1;s2;s2;s4;d5;s6;d7;s8;d9;s6s10;d11;d4s12;s9;s14;d15;s16;d17;d14s18;s8s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.11855 |
Area: | 455.084 |
Solvation: | -2.25854 |
Coulombic: | -28.7919 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 277.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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