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Chemical ID: 7688265
Chemical ID:
7688265
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(=O)C1)C3(c4ccccc4NC3=O)C(=C(N2c5cccc(c5)Cl)n6cccc6)C#N)C
InChi [?]:
InChI=1/C29H23ClN4O2/c1-28(2)15-23-25(24(35)16-28)29(20-10-3-4-11-22(20)32-27(29)36)21(17-31)26(33-12-5-6-13-33)34(23)19-9-7-8-18(30)14-19/h3-14H,15-16H2,1-2H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,36,12,13,31,32,24,25,23,11,14,30,33,27,3,8,34,26,22,10,19,15,4,6,5,20,17,2,9,28,35,16,29,21,7,18/E:(1,2)(5,6)(12,13)/rA:36cCCCCCCOCCCCCCCCNCOCCNCCCCCCClNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;s9;s10;d11;s12;d13;d10s14;s15;s9s16;d17;s9;d19;s4s20;s21;s22;d23;s24;d25;d22s26;s26;s20;s29;d30;s31;s29d32;s19;t34;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H23ClN4O2 |
All Atoms: | 59 |
Heavy Atoms: | 36 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.451 |
Area: | 645.576 |
Solvation: | -3.68839 |
Coulombic: | -43.8857 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 12 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.68 |
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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