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Chemical ID: 4185057
Chemical ID:
4185057
Name [?]:
None
SMILES [?]:
c1cc2n(c(=O)c1)CC3CC2CN(C3)Cc4ccc(cc4)O
InChi [?]:
InChI=1/C18H20N2O2/c21-16-6-4-13(5-7-16)9-19-10-14-8-15(12-19)17-2-1-3-18(22)20(17)11-14/h1-7,14-15,21H,8-12H2
InChi Info:
AuxInfo=1/0/N:1,2,7,17,21,18,20,10,15,14,8,12,16,9,11,19,3,5,13,4,22,6/E:(4,5)(6,7)/rA:22cCCCNCOCCCCCCNCCCCCCCCO/rB:s1;d2;s3;s4;d5;d1s5;s4;s8;s9;s3s10;s11;s12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.89422 |
Area: | 457.836 |
Solvation: | -3.55167 |
Coulombic: | -36.8545 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 296.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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