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Chemical ID: 4184361
Chemical ID:
4184361
Name [?]:
None
SMILES [?]:
CC(=C1C2CC(NC1=O)(Oc3c2cc(cc3Br)Br)C)O
InChi [?]:
InChI=1/C14H13Br2NO3/c1-6(18)11-9-5-14(2,17-13(11)19)20-12-8(9)3-7(15)4-10(12)16/h3-4,9,18H,5H2,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,19,13,15,5,2,14,12,4,16,3,11,8,6,18,17,7,20,9,10/rA:20cCCCCCCNCOOCCCCCCBrBrCO/rB:s1;w2;s3;s4;s5;s6;s3s7;d8;s6;s10;s4s11;d12;s13;d14;d11s15;s16;s14;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13Br2NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.00703 |
Area: | 448.536 |
Solvation: | -4.20638 |
Coulombic: | -42.8566 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 403.066 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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