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Chemical ID: 6631185
Chemical ID:
6631185
Name [?]:
[4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cc(ccc3C)C(C)C
InChi [?]:
InChI=1/C29H32N2O5/c1-5-16-34-25-14-10-23(11-15-25)29(33)36-26-12-7-22(8-13-26)18-30-31-28(32)19-35-27-17-24(20(2)3)9-6-21(27)4/h6-15,17-18,20H,5,16,19H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,35,36,33,2,31,16,18,30,7,9,15,19,6,10,3,28,20,25,34,32,17,8,29,5,14,27,23,11,21,22,24,12,4,26,13/E:(2,3)(7,8)(10,11)(12,13)(14,15)/rA:36nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s32;s29;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7399 |
Area: | 804.251 |
Solvation: | -7.36642 |
Coulombic: | -54.4718 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 488.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.5 |
LogP (Chemaxon): | 6.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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