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Chemical ID: 5651621
Chemical ID:
5651621
Name [?]:
None
SMILES [?]:
CC[N+]12CCCC34C1C5(CC2)c6ccccc6NC5(C3C)C(C4)C(=O)OC
InChi [?]:
InChI=1/C23H31N2O2/c1-4-25-12-7-10-21-14-17(19(26)27-3)23(15(21)2)22(11-13-25,20(21)25)16-8-5-6-9-18(16)24-23/h5-6,8-9,15,17,20,24H,4,7,10-14H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,21,27,2,14,15,5,13,16,6,10,4,11,23,20,12,22,17,24,8,7,9,19,18,3,25,26/CRV:25+1/rA:27cCCN+CCCCCCCCCCCCCCNCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s3s10;s9;s12;d13;s14;d15;d12s16;s17;s9s18;s7s19;s20;s19;s7s22;s22;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N2O2+ |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | -13.1806 |
Area: | 491.206 |
Solvation: | -25.4608 |
Coulombic: | -8.34282 |
Bond Count [?]
All: | 32 |
Single: | 28 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 367.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.42 |
LogP (Chemaxon): | -1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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