Chemical ID: 3981673

CCCCN1C(=O)C2C(NC(C2C1=O)(CC(=O)O)C(=O)O)c3cc(ccc3OC)Br
Chemical ID:
3981673
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-7-butyl-4-(carboxymethyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(CC(=O)O)C(=O)O)c3cc(ccc3OC)Br
InChi [?]:
InChI=1/C20H23BrN2O7/c1-3-4-7-23-17(26)14-15(18(23)27)20(19(28)29,9-13(24)25)22-16(14)11-8-10(21)5-6-12(11)30-2/h5-6,8,14-16,22H,3-4,7,9H2,1-2H3,(H,24,25)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,29,2,3,25,26,4,23,15,24,22,27,16,8,12,9,6,13,19,11,30,10,5,17,18,7,14,20,21,28/E:(24,25)(28,29)/rA:30cCCCCNCOCCNCCCOCCOOCOOCCCCCCOCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;d16;s16;s11;d19;s19;s9;s22;d23;s24;d25;d22s26;s27;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23BrN2O7
All Atoms:30
Heavy Atoms:30
Chiral Atoms:4
ZAP Information [?]
Total:8.71617
Area:608.005
Solvation:-6.48395
Coulombic:-89.7756
Bond Count [?]
All:32
Single:25
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:483.31
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:0.9
LogP (Chemaxon):-0.96

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Descriptor Annotations

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