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Chemical ID: 6833521
Chemical ID:
6833521
Name [?]:
None
SMILES [?]:
CCn1cc(c(=O)c2c1c3ccccc3cc2)C(=O)OCC
InChi [?]:
InChI=1/C18H17NO3/c1-3-19-11-15(18(21)22-4-2)17(20)14-10-9-12-7-5-6-8-13(12)16(14)19/h5-11H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,13,12,14,11,16,17,4,15,10,8,5,9,6,18,3,7,19,20/rA:22nCCNCCCOCCCCCCCCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;s6;s3s8;d9;s10;d11;s12;d13;s10s14;d15;d8s16;s5;d18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.26209 |
Area: | 482.8 |
Solvation: | -2.80792 |
Coulombic: | -35.2801 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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