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Chemical ID: 6629135
Chemical ID:
6629135
Name [?]:
[4-[2-(3-chlorophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3cccc(c3)Cl
InChi [?]:
InChI=1/C27H27ClN2O6/c1-4-14-34-22-11-9-20(10-12-22)27(32)36-24-13-8-19(15-25(24)33-3)17-29-30-26(31)18(2)35-23-7-5-6-21(28)16-23/h5-13,15-18H,4,14H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,28,21,2,32,33,31,16,7,9,6,10,15,3,18,35,22,27,17,8,34,5,30,14,19,25,11,36,23,24,26,12,20,4,29,13/E:(9,10)(11,12)/rA:36cCCCOCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6569 |
Area: | 791.57 |
Solvation: | -8.13231 |
Coulombic: | -62.3099 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.966 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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