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Chemical ID: 6415025
Chemical ID:
6415025
Name [?]:
[4-[(3-hydroxybenzoyl)aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1cc(cc(c1)O)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H15BrN2O4/c22-17-8-6-15(7-9-17)21(27)28-19-10-4-14(5-11-19)13-23-24-20(26)16-2-1-3-18(25)12-16/h1-13,25H,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,18,23,27,24,26,15,17,4,12,13,22,3,25,5,16,8,20,28,11,10,7,9,21,19/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCOCONNCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15BrN2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.803 |
Area: | 620.961 |
Solvation: | -4.72104 |
Coulombic: | -56.3855 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.259 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.89 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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