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Chemical ID: 7701153
Chemical ID:
7701153
Name [?]:
None
SMILES [?]:
CC1=NN(C(=O)C1=Cc2ccc(c(c2)OC)OCC(=O)Nc3ccccc3Cl)c4ccc(cc4)C(=O)O
InChi [?]:
InChI=1/C27H22ClN3O6/c1-16-20(26(33)31(30-16)19-10-8-18(9-11-19)27(34)35)13-17-7-12-23(24(14-17)36-2)37-15-25(32)29-22-6-4-3-5-21(22)28/h3-14H,15H2,1-2H3,(H,29,32)(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,16,25,24,26,23,10,31,33,30,34,11,8,14,18,2,9,32,29,7,27,22,12,13,19,5,35,28,21,3,4,20,6,36,37,15,17/E:(8,9)(10,11)(34,35)/rA:37nCCNNCOCCCCCCCCOCOCCONCCCCCCClCCCCCCCOO/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s4;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22ClN3O6 |
All Atoms: | 59 |
Heavy Atoms: | 37 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.1806 |
Area: | 770.607 |
Solvation: | -8.08456 |
Coulombic: | -79.2157 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.3 |
LogP (Chemaxon): | None |
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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