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Chemical ID: 6645855
Chemical ID:
6645855
Name [?]:
[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1cc(ccc1C=NNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H14ClN3O5/c22-17-7-3-16(4-8-17)21(27)30-19-11-1-14(2-12-19)13-23-24-20(26)15-5-9-18(10-6-15)25(28)29/h1-13H,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,5,25,29,13,17,26,28,14,16,2,4,7,6,12,24,27,15,3,10,22,30,8,9,18,11,23,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:25.5/rA:30nCCCCCCCNNCOCCCCCCN+OO-OCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14ClN3O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54494 |
Area: | 657.25 |
Solvation: | -9.88632 |
Coulombic: | -51.3872 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.806 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.89 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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