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Chemical ID: 6621519
Chemical ID:
6621519
Name [?]:
[2-methoxy-4-[[2-(2-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc4ccccc4c3
InChi [?]:
InChI=1/C27H21ClN2O5/c1-33-25-14-18(6-13-24(25)35-27(32)20-7-10-22(28)11-8-20)16-29-30-26(31)17-34-23-12-9-19-4-2-3-5-21(19)15-23/h2-16H,17H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,31,32,30,33,6,13,17,28,14,16,27,7,4,35,19,24,5,29,12,34,15,26,8,3,22,10,18,20,21,23,11,2,25,9/E:(7,8)(10,11)/rA:35nCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;s29;d30;s31;d32;d29s33;d26s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21ClN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0236 |
Area: | 748.215 |
Solvation: | -7.68175 |
Coulombic: | -54.8976 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.919 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.71 |
LogP (Chemaxon): | 5.51 |
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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