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Chemical ID: 6647487
Chemical ID:
6647487
Name [?]:
[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23N3O6/c1-2-3-15-33-22-13-9-19(10-14-22)25(30)34-23-11-7-18(8-12-23)17-26-27-24(29)20-5-4-6-21(16-20)28(31)32/h4-14,16-17H,2-3,15H2,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,28,27,29,17,19,8,10,16,20,7,11,4,31,21,18,9,26,30,6,15,24,12,22,23,32,25,13,33,34,5,14/E:(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:34nCCCCOCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/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;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39557 |
Area: | 742.868 |
Solvation: | -11.1761 |
Coulombic: | -58.2408 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 461.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 6.53 |
LogP (Chemaxon): | 5.38 |
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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