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Chemical ID: 5112051
Chemical ID:
5112051
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)CC4C(C3)c5ccccc5NC4=O
InChi [?]:
InChI=1/C19H16N2O/c22-19-15-10-18-14(12-6-2-3-7-16(12)20-18)9-13(15)11-5-1-4-8-17(11)21-19/h1-8,13,15,20H,9-10H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:16,1,2,17,15,6,3,18,13,10,14,5,12,7,11,4,19,8,21,9,20,22/rA:22cCCCCCCCCNCCCCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s12;s14;d15;s16;d17;d14s18;s19;s11s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.7679 |
Area: | 450.659 |
Solvation: | -2.49857 |
Coulombic: | -31.877 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 288.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.49 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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