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Chemical ID: 6646900
Chemical ID:
6646900
Name [?]:
[2-methoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O7/c1-31-19-10-6-17(7-11-19)23(28)33-20-12-3-15(13-21(20)32-2)14-24-25-22(27)16-4-8-18(9-5-16)26(29)30/h3-14H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,19,14,26,30,5,7,27,29,4,8,13,16,20,15,25,6,28,3,12,17,23,9,21,22,31,24,10,32,33,2,18,11/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:33nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.85852 |
Area: | 692.042 |
Solvation: | -12.4425 |
Coulombic: | -64.6579 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 449.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 10 |
XLogP: | 4.83 |
LogP (Chemaxon): | 3.92 |
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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