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Chemical ID: 4917203
Chemical ID:
4917203
Name [?]:
9-chloro-4-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Cl
InChi [?]:
InChI=1/C16H13ClN2O/c1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,15,19,8,7,10,2,14,9,11,6,12,3,20,13,5,4/E:(3,4)(5,6)/rA:20cCCCONCCCCCCCNCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s2d12;s12;s14;d15;s16;d17;d14s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30711 |
Area: | 457.155 |
Solvation: | -2.12176 |
Coulombic: | -29.4823 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 284.74 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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