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Chemical ID: 6645599
Chemical ID:
6645599
Name [?]:
[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2)Oc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H19BrN2O4/c1-16(29-20-13-9-19(24)10-14-20)22(27)26-25-15-17-7-11-21(12-8-17)30-23(28)18-5-3-2-4-6-18/h2-16H,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,9,13,26,28,10,12,25,29,7,2,8,17,27,24,11,3,15,30,6,5,4,16,23,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30cCCCONNCCCCCCCOCOCCCCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s2;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1127 |
Area: | 673.424 |
Solvation: | -5.72287 |
Coulombic: | -48.1777 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 467.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.5 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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