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Chemical ID: 7393014
Chemical ID:
7393014
Name [?]:
4-[(3-bromo-4-hydroxy-phenyl)methylene]-5-imino-8-methyl-7-oxa-2,6-diazabicyclo[4.3.0]nona-1,8-dien-3-one
SMILES [?]:
CC1=CC2=NC(=O)C(=Cc3ccc(c(c3)Br)O)C(=N)N2O1
InChi [?]:
InChI=1/C14H10BrN3O3/c1-7-4-12-17-14(20)9(13(16)18(12)21-7)5-8-2-3-11(19)10(15)6-8/h2-6,16,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,3,9,15,2,10,8,14,13,4,18,6,16,19,5,20,17,7,21/rA:21nCCCCNCOCCCCCCCCBrOCNNO/rB:s1;d2;s3;d4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s14;s13;s8;w18;s4s18;s2s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10BrN3O3 |
All Atoms: | 31 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61021 |
Area: | 467.209 |
Solvation: | -4.07002 |
Coulombic: | -48.4532 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 2 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 348.152 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.24 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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