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Chemical ID: 6626112
Chemical ID:
6626112
Name [?]:
[4-[(4-benzyloxybenzoyl)aminoiminomethyl]phenyl] 2,4-dichlorobenzoate
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C(=O)NN=Cc3ccc(cc3)OC(=O)c4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C28H20Cl2N2O4/c29-22-10-15-25(26(30)16-22)28(34)36-24-11-6-19(7-12-24)17-31-32-27(33)21-8-13-23(14-9-21)35-18-20-4-2-1-3-5-20/h1-17H,18H2,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,21,25,11,13,31,22,24,10,14,30,33,19,7,20,4,12,32,9,23,29,34,15,27,36,35,18,17,16,28,8,26/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:36nCCCCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H20Cl2N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8474 |
Area: | 781.671 |
Solvation: | -5.69441 |
Coulombic: | -49.3713 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 519.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.36 |
LogP (Chemaxon): | 7.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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