Chemical ID: 3981743

CCCCN1C(=O)C2C(NC(C2C1=O)(CC(=O)O)C(=O)O)c3cc(ccc3O)Br
Chemical ID:
3981743
Name [?]:
2-(5-bromo-2-hydroxy-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(ccc3O)Br
InChi [?]:
InChI=1/C19H21BrN2O7/c1-2-3-6-22-16(26)13-14(17(22)27)19(18(28)29,8-12(24)25)21-15(13)10-7-9(20)4-5-11(10)23/h4-5,7,13-15,21,23H,2-3,6,8H2,1H3,(H,24,25)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,25,26,4,23,15,24,22,27,16,8,12,9,6,13,19,11,29,10,5,28,17,18,7,14,20,21/E:(24,25)(28,29)/rA:29cCCCCNCOCCNCCCOCCOOCOOCCCCCCOBr/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21BrN2O7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:4
ZAP Information [?]
Total:8.31099
Area:590.201
Solvation:-6.44403
Coulombic:-98.2648
Bond Count [?]
All:31
Single:24
Double:7
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:469.283
H-Bond Donors:4
H-Bond Acceptors:9
XLogP:0.58
LogP (Chemaxon):-0.99

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