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Chemical ID: 6624678
Chemical ID:
6624678
Name [?]:
[4-[[2-(4-fluorophenoxy)acetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)F
InChi [?]:
InChI=1/C26H25FN2O5/c1-2-3-16-32-22-12-6-20(7-13-22)26(31)34-24-10-4-19(5-11-24)17-28-29-25(30)18-33-23-14-8-21(27)9-15-23/h4-15,17H,2-3,16,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,3,17,19,8,10,30,32,16,20,7,11,29,33,4,21,26,18,9,31,6,28,15,24,12,34,22,23,25,13,5,27,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25FN2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3344 |
Area: | 751.472 |
Solvation: | -8.45245 |
Coulombic: | -56.8567 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.6 |
LogP (Chemaxon): | 5.34 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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