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Chemical ID: 4685788
Chemical ID:
4685788
Name [?]:
None
SMILES [?]:
c1ccc(cc1)N2CCN3C2c4ccccc4C3=O
InChi [?]:
InChI=1/C16H14N2O/c19-16-14-9-5-4-8-13(14)15-17(10-11-18(15)16)12-6-2-1-3-7-12/h1-9,15H,10-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,3,5,13,16,8,9,4,12,17,11,18,7,10,19/E:(2,3)(6,7)/rA:19cCCCCCCNCCNCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s7s10;s11;s12;d13;s14;d15;d12s16;s10s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.57576 |
Area: | 388.904 |
Solvation: | -2.14684 |
Coulombic: | -26.1689 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 250.295 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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