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Chemical ID: 4088324
Chemical ID:
4088324
Name [?]:
None
SMILES [?]:
CCC1C[NH+]2CCC3(C2CC1C(=COC)C(=O)OC)c4ccccc4NC3=O
InChi [?]:
InChI=1/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,15,19,2,22,23,21,24,7,6,10,4,13,3,11,12,20,25,9,16,27,8,26,5,17,28,14,18/rA:28cCCCCN+CCCCCCCCOCCOOCCCCCCCNCO/rB:s1;s2;s3;s4;s5;s6;s7;s5s8;s9;s3s10;s11;w12;s13;s14;s12;d16;s16;s18;s8;s20;d21;s22;d23;d20s24;s25;s8s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N2O4+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | -18.6724 |
Area: | 577.09 |
Solvation: | -33.0997 |
Coulombic: | -14.0803 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.477 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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