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Chemical ID: 3967377
Chemical ID:
3967377
Name [?]:
10-chloro-6-methyl-2-phenyl-3,6-diazabicyclo[5.4.0]undeca-2,7,9,11-tetraene
SMILES [?]:
CN1CCN=C(c2c1ccc(c2)Cl)c3ccccc3
InChi [?]:
InChI=1/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,10,9,4,3,12,14,11,7,8,6,13,5,2/E:(3,4)(5,6)/rA:19cCNCCNCCCCCCCClCCCCCC/rB:s1;s2;s3;s4;d5;s6;s2s7;d8;s9;d10;d7s11;s11;s6;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClN2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.71322 |
Area: | 442.368 |
Solvation: | -2.34598 |
Coulombic: | -14.0775 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 270.756 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.4 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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