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Chemical ID: 6910538
Chemical ID:
6910538
Name [?]:
None
SMILES [?]:
C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Br)c4ccccc4
InChi [?]:
InChI=1/C22H21BrN2O3/c1-24(2)11-6-12-25-19(14-7-4-3-5-8-14)18-20(26)16-13-15(23)9-10-17(16)28-21(18)22(25)27/h3-5,7-10,13,19H,6,11-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,5,24,28,15,16,4,6,13,23,14,12,17,9,8,10,19,20,22,2,7,11,21,18/E:(1,2)(4,5)(7,8)/rA:28cCN+CCCCNCCCOCCCCCCOCCOBrCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrN2O3+ |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.6505 |
Area: | 591.425 |
Solvation: | -34.4361 |
Coulombic: | -5.78122 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 442.326 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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