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Chemical ID: 4578830
Chemical ID:
4578830
Name [?]:
None
SMILES [?]:
C[N+]1(CCC23C=CC(CC2Oc4c3c(ccc4OC)C1)O)C
InChi [?]:
InChI=1/C18H24NO3/c1-19(2)9-8-18-7-6-13(20)10-15(18)22-17-14(21-3)5-4-12(11-19)16(17)18/h4-7,13,15,20H,8-11H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,22,19,15,16,7,6,4,3,9,20,14,8,17,10,13,12,5,2,21,18,11/E:(1,2)/CRV:19+1/rA:22cCN+CCCCCCCCOCCCCCCOCCOC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;s10;s11;s5s12;d13;s14;d15;d12s16;s17;s18;s2s14;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24NO3+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -24.155 |
Area: | 449.236 |
Solvation: | -35.3859 |
Coulombic: | -3.21431 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 302.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.57 |
LogP (Chemaxon): | -3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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