Chemical ID: 5660437

COc1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)c4ccccc4Cl
Chemical ID:
5660437
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)c4ccccc4Cl
InChi [?]:
InChI=1/C18H17ClN2O/c1-22-11-6-7-16-14(10-11)12-8-9-20-17(18(12)21-16)13-4-2-3-5-15(13)19/h2-7,10,17,20-21H,8-9H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,4,5,15,14,8,3,9,16,7,21,6,12,10,22,13,11,2/rA:22cCOCCCCCCCCNCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s10;s12;s13;s9s14;s12;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18ClN2O+
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:-23.1817
Area:481.262
Solvation:-35.2133
Coulombic:17.4718
Bond Count [?]
All:25
Single:18
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:313.801
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:3.57
LogP (Chemaxon):3.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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