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Chemical ID: 5622800
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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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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