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Chemical ID: 6910485
Chemical ID:
6910485
Name [?]:
None
SMILES [?]:
C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)Br
InChi [?]:
InChI=1/C22H20BrClN2O3/c1-25(2)9-4-10-26-19(13-5-3-6-14(23)11-13)18-20(27)16-12-15(24)7-8-17(16)29-21(18)22(26)28/h3,5-8,11-12,19H,4,9-10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,25,5,24,26,15,16,4,6,28,13,23,27,14,12,17,9,8,10,19,20,29,22,2,7,11,21,18/E:(1,2)/rA:29cCN+CCCCNCCCOCCCCCCOCCOClCCCCCCBr/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrClN2O3+ |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.6681 |
Area: | 616.175 |
Solvation: | -35.0725 |
Coulombic: | -5.07476 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 476.771 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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