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Chemical ID: 7668971
Chemical ID:
7668971
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)CC(C)C(=O)O)C)Br
InChi [?]:
InChI=1/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:9,1,13,7,8,2,4,3,10,14,6,5,11,12/E:(13,14)/rA:14cCCCCNNCCCCOOCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s8;d10;s10;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H13BrN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 14 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.38287 |
Area: | 382.246 |
Solvation: | -2.17328 |
Coulombic: | -29.8563 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.53 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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