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Chemical ID: 7380726

CCCN1C(c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(c(c4)OC)O

Chemical ID:

7380726

Name [?]:

2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-hydroxy-3-methoxy-phenyl)-7-propyl-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

CCCN1C(c2c(n[nH]c2C1=O)c3cc(c(cc3O)C)Cl)c4ccc(c(c4)OC)O

InChi [?]:

InChI=1/C22H22ClN3O4/c1-4-7-26-21(12-5-6-15(27)17(9-12)30-3)18-19(24-25-20(18)22(26)29)13-10-14(23)11(2)8-16(13)28/h5-6,8-10,21,27-28H,4,7H2,1-3H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,20,29,2,23,24,3,17,27,14,16,22,13,15,25,18,26,6,7,10,5,11,21,8,9,4,30,19,12,28/rA:30cCCCNCCCNNCCOCCCCCCOCClCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d6s9;s4s10;d11;s7;s13;d14;s15;d16;d13s17;s18;s16;s15;s5;s22;d23;s24;d25;d22s26;s26;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₄
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.65091
Area:	593.107
Solvation:	-6.17676
Coulombic:	-66.8908

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	427.881
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.7
LogP (Chemaxon):	3.92

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value