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Chemical ID: 4128577
Chemical ID:
4128577
Name [?]:
[3-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2cccc(c2)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H17N3O6/c1-30-19-10-8-16(9-11-19)22(27)31-20-7-2-4-15(12-20)14-23-24-21(26)17-5-3-6-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,14,25,15,24,26,13,5,7,4,8,17,28,18,16,6,23,27,3,12,21,9,19,20,29,22,10,30,31,2,11/E:(8,9)(10,11)(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;s16;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.38005 |
Area: | 662.224 |
Solvation: | -11.1755 |
Coulombic: | -57.2637 |
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
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Experimental Annotations
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Descriptor Annotations
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