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Chemical ID: 4131032
Chemical ID:
4131032
Name [?]:
[4-bromo-2-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)Cc3cccc4c3cccc4)Br
InChi [?]:
InChI=1/C26H19BrN2O3/c27-22-13-14-24(32-26(31)19-8-2-1-3-9-19)21(15-22)17-28-29-25(30)16-20-11-6-10-18-7-4-5-12-23(18)20/h1-15,17H,16H2,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,30,29,24,31,3,5,25,23,28,12,11,14,21,16,26,4,22,15,13,27,10,19,7,32,17,18,20,8,9/E:(2,3)(8,9)/rA:32nCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;w16;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19BrN2O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4435 |
Area: | 670.392 |
Solvation: | -4.31629 |
Coulombic: | -41.2398 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 487.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.37 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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