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Chemical ID: 6611923
Chemical ID:
6611923
Name [?]:
[4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23N3O5/c1-25(2,3)20-11-9-18(10-12-20)24(30)33-22-13-7-17(8-14-22)16-26-27-23(29)19-5-4-6-21(15-19)28(31)32/h4-16H,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,27,26,28,16,18,7,9,6,10,15,19,30,20,17,8,25,5,29,14,23,11,2,21,22,31,24,12,32,33,13/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:33nCCCCCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74518 |
Area: | 705.619 |
Solvation: | -9.89528 |
Coulombic: | -51.8778 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 445.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.08 |
LogP (Chemaxon): | 6.05 |
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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