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Chemical ID: 6621128
Chemical ID:
6621128
Name [?]:
N-benzylideneamino-5-bromo-2-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1C(=O)NN=Cc2ccccc2)Br
InChi [?]:
InChI=1/C15H13BrN2O2/c1-20-14-8-7-12(16)9-13(14)15(19)18-17-10-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,5,4,7,13,14,6,8,3,9,20,12,11,10,2/E:(3,4)(5,6)/rA:20nCOCCCCCCCONNCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN2O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.81358 |
Area: | 468.818 |
Solvation: | -4.90686 |
Coulombic: | -26.4097 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.18 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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