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Chemical ID: 4121692
Chemical ID:
4121692
Name [?]:
3-(benzylaminomethyl)-6-methoxy-1H-quinolin-2-one
SMILES [?]:
COc1ccc2c(c1)cc(c(=O)[nH]2)CNCc3ccccc3
InChi [?]:
InChI=1/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,4,5,9,8,16,14,17,7,10,3,6,11,15,13,12,2/E:(3,4)(5,6)/rA:22nCOCCCCCCCCCONCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s6s11;s10;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.77581 |
Area: | 510.297 |
Solvation: | -3.98161 |
Coulombic: | -38.1586 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.3 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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