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Chemical ID: 4589680
Chemical ID:
4589680
Name [?]:
3-amino-5-(4-chlorophenyl)-10-[(4-chlorophenyl)methylene]-8-ethyl-2-oxa-8-azabicyclo[4.4.0]deca-3,11-diene-4-carbonitrile
SMILES [?]:
CCN1CC(=Cc2ccc(cc2)Cl)C3=C(C1)C(C(=C(O3)N)C#N)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H21Cl2N3O/c1-2-29-13-17(11-15-3-7-18(25)8-4-15)23-21(14-29)22(20(12-27)24(28)30-23)16-5-9-19(26)10-6-16/h3-11,22H,2,13-14,28H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,12,25,29,9,11,26,28,6,22,4,16,7,24,5,10,27,18,15,17,14,19,13,30,23,21,3,20/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCNCCCCCCCCCClCCCCCCONCNCCCCCCCl/rB:s1;s2;s3;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s5;d14;s3s15;s15;s17;d18;s14s19;s19;s18;t22;s17;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21Cl2N3O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5188 |
Area: | 654.268 |
Solvation: | -2.83793 |
Coulombic: | -36.0937 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 438.349 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.14 |
LogP (Chemaxon): | 4.38 |
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
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