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Chemical ID: 4088330
Chemical ID:
4088330
Name [?]:
None
SMILES [?]:
C[NH+]1CCc2cc3c(cc2C1O)OCO3
InChi [?]:
InChI=1/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,4,3,6,9,14,5,10,7,8,11,2,12,15,13/rA:15cCN+CCCCCCCCCOOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s8;s13;s7s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H14NO3+ |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -25.1211 |
Area: | 354.066 |
Solvation: | -33.9727 |
Coulombic: | 0.701497 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 208.234 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.91 |
LogP (Chemaxon): | 1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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