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Chemical ID: 6126603
Chemical ID:
6126603
Name [?]:
None
SMILES [?]:
CCCCCC(=O)N1c2ccccc2NC3=C(C1c4ccccc4Cl)C(=O)CC(C3)c5ccc(cc5)C
InChi [?]:
InChI=1/C32H33ClN2O2/c1-3-4-5-14-30(37)35-28-13-9-8-12-26(28)34-27-19-23(22-17-15-21(2)16-18-22)20-29(36)31(27)32(35)24-10-6-7-11-25(24)33/h6-13,15-18,23,32,34H,3-5,14,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,3,4,21,22,12,11,20,23,13,10,5,33,35,32,36,30,28,34,31,29,19,24,14,16,9,26,6,17,18,25,15,8,27,7/E:(15,16)(17,18)/rA:37cCCCCCCONCCCCCCNCCCCCCCCCClCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;d16;s8s17;s18;s19;d20;s21;d22;d19s23;s24;s17;d26;s26;s28;s16s29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H33ClN2O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.7788 |
Area: | 731.396 |
Solvation: | -3.50612 |
Coulombic: | -38.0448 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 513.069 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.12 |
LogP (Chemaxon): | 6.81 |
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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