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Chemical ID: 7119641
Chemical ID:
7119641
Name [?]:
None
SMILES [?]:
c1cc2n(c(=O)c1)CC3CC2C[NH+](C3)Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C19H20N2O3/c22-19-3-1-2-16-15-6-14(10-21(16)19)9-20(11-15)8-13-4-5-17-18(7-13)24-12-23-17/h1-5,7,14-15H,6,8-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,7,17,18,10,21,15,14,8,12,23,16,9,11,3,19,20,5,13,4,6,24,22/rA:24cCCCNCOCCCCCCN+CCCCCCCCOCO/rB:s1;d2;s3;s4;d5;d1s5;s4;s8;s9;s3s10;s11;s12;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N2O3+ |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -19.913 |
Area: | 478.403 |
Solvation: | -31.8731 |
Coulombic: | -2.97285 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 325.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.46 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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