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Chemical ID: 6646768
Chemical ID:
6646768
Name [?]:
[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc(cc4)Br
InChi [?]:
InChI=1/C27H21BrN2O4/c1-18(33-22-15-11-21(28)12-16-22)26(31)30-29-17-19-9-13-23(14-10-19)34-27(32)25-8-4-6-20-5-2-3-7-24(20)25/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,25,24,19,26,20,23,18,9,13,30,32,10,12,29,33,7,2,8,21,31,28,11,22,17,3,15,34,6,5,4,16,27,14/E:(9,10)(11,12)(13,14)(15,16)/rA:34cCCCONNCCCCCCCOCOCCCCCCCCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s2;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21BrN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3315 |
Area: | 724.022 |
Solvation: | -5.76908 |
Coulombic: | -49.0487 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 517.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.77 |
LogP (Chemaxon): | 6.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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