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Chemical ID: 6940973
Chemical ID:
6940973
Name [?]:
(2,5-dimethoxyphenyl)methylammonium
SMILES [?]:
COc1ccc(c(c1)C[NH3+])OC
InChi [?]:
InChI=1/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,4,5,8,9,7,3,6,10,2,11/rA:12nCOCCCCCCCN+OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H14NO2+ |
All Atoms: | 26 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.8023 |
Area: | 333.286 |
Solvation: | -39.1344 |
Coulombic: | 25.7626 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 168.213 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.97 |
LogP (Chemaxon): | 0.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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