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Chemical ID: 4640610
Chemical ID:
4640610
Name [?]:
None
SMILES [?]:
c1cc2c(cc1Br)[n+](c3c([n+]2[O-])CCC3)[O-]
InChi [?]:
InChI=1/C11H9BrN2O2/c12-7-4-5-10-11(6-7)14(16)9-3-1-2-8(9)13(10)15/h4-6H,1-3H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,5,6,10,9,3,4,7,11,8,12,16/CRV:13.5,14.5/rA:16nCCCCCCBrN+CCN+O-CCCO-/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s9;s3d10;s11;s10;s13;s9s14;s8;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9BrN2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -4.24634 |
Area: | 380.147 |
Solvation: | -13.75 |
Coulombic: | -28.2536 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 281.105 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.15 |
LogP (Chemaxon): | 0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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