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Chemical ID: 3967357
Chemical ID:
3967357
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
InChi [?]:
InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,18,15,17,9,10,13,16,5,4,7,12,19,8,11,20/E:(5,6)(7,8)/rA:20cCCCCCCCNCCNCCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;s7s10;s4s11;s12;s13;d14;s15;d16;d13s17;s16;s12;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.43567 |
Area: | 453.79 |
Solvation: | -2.90907 |
Coulombic: | -32.7649 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 284.74 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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