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Chemical ID: 6627828
Chemical ID:
6627828
Name [?]:
[3-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1cccc(c1)OC(=O)c2ccc(cc2)Cl)Oc3ccc4ccccc4c3
InChi [?]:
InChI=1/C27H21ClN2O4/c1-18(33-25-14-11-20-6-2-3-7-22(20)16-25)26(31)30-29-17-19-5-4-8-24(15-19)34-27(32)21-9-12-23(28)13-10-21/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,30,31,10,9,29,32,11,18,22,27,19,21,26,13,34,7,2,8,28,17,33,20,12,25,3,15,23,6,5,4,16,24,14/E:(9,10)(12,13)/rA:34cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s2;s24;s25;d26;s27;s28;d29;s30;d31;d28s32;d25s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21ClN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5515 |
Area: | 736.873 |
Solvation: | -5.87033 |
Coulombic: | -49.1234 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.919 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.59 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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