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Chemical ID: 6918611
Chemical ID:
6918611
Name [?]:
None
SMILES [?]:
CCC12CCCN3C1c4c(c5ccccc5n4C(=C2)C(=O)OC)CC3
InChi [?]:
InChI=1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,13,14,5,12,15,24,4,6,25,19,11,10,16,18,9,8,20,3,7,17,21,22/rA:25cCCCCCCNCCCCCCCCCNCCCOOCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s17;s3d18;s18;d20;s20;s22;s10;s7s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O2 |
All Atoms: | 49 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.104 |
Area: | 496.18 |
Solvation: | -2.30051 |
Coulombic: | -33.305 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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