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Chemical ID: 7386919
Chemical ID:
7386919
Name [?]:
2-(3-chlorophenyl)-3-(2-hydroxyethyl)-8-(2-hydroxyphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
c1ccc(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Cl)CCO)O
InChi [?]:
InChI=1/C19H16ClN3O3/c20-12-5-3-4-11(10-12)18-15-16(13-6-1-2-7-14(13)25)21-22-17(15)19(26)23(18)8-9-24/h1-7,10,18,24-25H,8-9H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,19,6,3,23,24,21,16,20,5,4,8,7,9,15,12,22,11,10,14,25,26,13/rA:26cCCCCCCCCCNNCONCCCCCCCClCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d7s10;s9;d12;s12;s8s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN3O3 |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30273 |
Area: | 546.124 |
Solvation: | -4.35038 |
Coulombic: | -62.264 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.801 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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