Chemical ID: 7386919

c1ccc(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Cl)CCO)O
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

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