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Chemical ID: 5622800

CC1Cc2c(c3ccccc3nc2C(=Cc4ccc5c(c4)OCCO5)C1)C(=O)O

Chemical ID:

5622800

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethylene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

SMILES [?]:

CC1Cc2c(c3ccccc3nc2C(=Cc4ccc5c(c4)OCCO5)C1)C(=O)O

InChi [?]:

InChI=1/C24H21NO4/c1-14-10-16(12-15-6-7-20-21(13-15)29-9-8-28-20)23-18(11-14)22(24(26)27)17-4-2-3-5-19(17)25-23/h2-7,12-14H,8-11H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,8,9,7,10,17,18,24,23,26,3,15,21,2,16,14,6,4,11,19,20,5,13,27,12,28,29,25,22/E:(26,27)/rA:29cCCCCCCCCCCCNCCCCCCCCCOCCOCCOO/rB:s1;s2;s3;s4;d5;s6;d7;s8;d9;s6s10;d11;d4s12;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s2s14;s5;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁NO₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0591
Area:	551.75
Solvation:	-3.73467
Coulombic:	-50.9432

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	387.428
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.56
LogP (Chemaxon):	4.43

Name Annotations

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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