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Chemical ID: 6045790
Chemical ID:
6045790
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)C(=O)C3(CCN(C3=N2)c4ccccc4)O
InChi [?]:
InChI=1/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,17,21,3,4,11,12,7,2,16,6,5,8,14,10,15,13,9,22/E:(3,4)(5,6)/rA:22cCCCCCCCCOCCCNCNCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s10s13;s5d14;s13;s16;d17;s18;d19;d16s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.87036 |
Area: | 468.181 |
Solvation: | -2.83417 |
Coulombic: | -40.1168 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 292.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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