Chemical ID: 6910485

C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)Br
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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