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Chemical ID: 6647502
Chemical ID:
6647502
Name [?]:
[2-methoxy-4-[[2-(3-methylbenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3cccc(c3)C
InChi [?]:
InChI=1/C29H31N3O6/c1-4-5-15-37-24-12-10-22(11-13-24)29(35)38-25-14-9-21(17-26(25)36-3)18-31-32-27(33)19-30-28(34)23-8-6-7-20(2)16-23/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,30,34)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,38,22,2,3,34,35,33,17,8,10,7,11,16,4,37,19,23,28,36,18,9,32,6,15,20,26,30,12,29,24,25,27,31,13,21,5,14/E:(10,11)(12,13)/rA:38nCCCCOCCCCCCCOOCCCCCCOCCNNCOCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;d30;s30;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6038 |
Area: | 836.059 |
Solvation: | -7.29763 |
Coulombic: | -76.4388 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 517.573 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 6.02 |
LogP (Chemaxon): | 4.57 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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