Chemical ID: 7383963

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)C(C)C)CCCO)O
Chemical ID:
7383963
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(4-isopropylphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)C(C)C)CCCO)O
InChi [?]:
InChI=1/C24H26ClN3O3/c1-13(2)15-5-7-16(8-6-15)23-20-21(17-12-18(25)14(3)11-19(17)30)26-27-22(20)24(31)28(23)9-4-10-29/h5-8,11-13,23,29-30H,4,9-10H2,1-3H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:25,26,1,28,20,22,19,23,27,29,3,6,24,2,21,18,5,7,4,10,9,11,17,14,8,13,12,16,30,31,15/E:(1,2)(5,6)(7,8)/rA:31cCCCCCCCClCCCNNCONCCCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s16;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26ClN3O3
All Atoms:57
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.1057
Area:641.899
Solvation:-4.94175
Coulombic:-61.552
Bond Count [?]
All:34
Single:25
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:439.934
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.89
LogP (Chemaxon):4.45

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Descriptor Annotations

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