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Chemical ID: 6647210
Chemical ID:
6647210
Name [?]:
[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H17N3O6/c1-30-19-12-6-17(7-13-19)22(27)31-20-10-2-15(3-11-20)14-23-24-21(26)16-4-8-18(9-5-16)25(28)29/h2-14H,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,14,16,24,28,5,7,25,27,13,17,4,8,18,15,23,6,26,3,12,21,9,19,20,29,22,10,30,31,2,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:25.5/rA:31nCOCCCCCCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.45393 |
Area: | 664.953 |
Solvation: | -11.1699 |
Coulombic: | -57.5533 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.387 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.17 |
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.
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