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Chemical ID: 6629318
Chemical ID:
6629318
Name [?]:
[2-(benzamidoiminomethyl)-4-bromo-phenyl] 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)c3ccccc3)Br
InChi [?]:
InChI=1/C22H17BrN2O3/c1-15-6-5-9-17(12-15)22(27)28-20-11-10-19(23)13-18(20)14-24-25-21(26)16-7-3-2-4-8-16/h2-14H,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,4,3,23,27,5,13,12,7,15,17,2,22,6,16,14,11,20,8,28,18,19,21,9,10/E:(3,4)(7,8)/rA:28nCCCCCCCCOOCCCCCCCNNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0891 |
Area: | 608.207 |
Solvation: | -3.11611 |
Coulombic: | -42.4468 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.73 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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