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Chemical ID: 3967131
Chemical ID:
3967131
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4
InChi [?]:
InChI=1/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,13,2,14,6,12,3,15,24,5,11,8,4,16,7,10,9,19,18,21,23,20,17,22/rA:24nCCCCCCCCCCCCCCCCNCCNCONC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s16;d10s17;d7s18;s4s19;s9;d21;s21;s8s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46246 |
Area: | 469.914 |
Solvation: | -2.28539 |
Coulombic: | -45.4036 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 311.337 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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